# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_c83c2


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 N4 O'
_chemical_formula_sum            'C26 H28 N4 O'
_chemical_formula_weight         412.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.8673(7)
_cell_length_b                   14.8514(3)
_cell_length_c                   10.3727(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.543(2)
_cell_angle_gamma                90.00
_cell_volume                     4740.14(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21755
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         70.33
_reflns_number_total             4475
_reflns_number_gt                3526
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Xcalibur, Sapphire3, Gemini'
_computing_cell_refinement       'Xcalibur, Sapphire3, Gemini'
_computing_data_reduction        'Xcalibur, Sapphire3, Gemini'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Xcalibur, Sapphire3, Gemini'
_computing_publication_material  'Xcalibur, Sapphire3, Gemini'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0789P)²+7.0932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4475
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O O 0.56198(5) 0.39762(10) 0.25623(15) 0.0333(4) Uani 1 1 d . . .
H1 H 0.5452(11) 0.443(2) 0.278(3) 0.071(10) Uiso 1 1 d . . .
N1 N 0.60519(6) 0.26680(11) 0.13092(16) 0.0289(4) Uani 1 1 d . . .
N2 N 0.62782(5) 0.26368(11) 0.24587(16) 0.0259(4) Uani 1 1 d . . .
N3 N 0.64837(6) 0.18635(11) 0.27774(18) 0.0327(4) Uani 1 1 d . . .
N4 N 0.53594(6) 0.54008(12) 0.36418(18) 0.0306(4) Uani 1 1 d . . .
C1 C 0.59802(7) 0.40235(13) 0.33651(19) 0.0254(4) Uani 1 1 d . . .
C2 C 0.63143(7) 0.33834(13) 0.33369(19) 0.0252(4) Uani 1 1 d . . .
C3 C 0.66820(7) 0.34317(13) 0.41920(19) 0.0257(4) Uani 1 1 d . . .
H3B H 0.6904 0.2994 0.4133 0.031 Uiso 1 1 calc R . .
C4 C 0.67373(7) 0.41014(13) 0.51381(19) 0.0248(4) Uani 1 1 d . . .
C5 C 0.64102(7) 0.47382(13) 0.51615(19) 0.0252(4) Uani 1 1 d . . .
H5A H 0.6440 0.5207 0.5785 0.030 Uiso 1 1 calc R . .
C6 C 0.60385(7) 0.47158(13) 0.43013(19) 0.0251(4) Uani 1 1 d . . .
C7 C 0.61097(7) 0.18323(14) 0.0834(2) 0.0273(5) Uani 1 1 d . . .
C8 C 0.59391(7) 0.14338(15) -0.0336(2) 0.0343(5) Uani 1 1 d . . .
H8A H 0.5750 0.1756 -0.0939 0.041 Uiso 1 1 calc R . .
C9 C 0.60571(8) 0.05683(16) -0.0562(2) 0.0394(6) Uani 1 1 d . . .
H9A H 0.5949 0.0284 -0.1342 0.047 Uiso 1 1 calc R . .
C10 C 0.63368(8) 0.00790(16) 0.0333(2) 0.0411(6) Uani 1 1 d . . .
H10A H 0.6414 -0.0520 0.0126 0.049 Uiso 1 1 calc R . .
C11 C 0.64979(8) 0.04393(15) 0.1480(2) 0.0389(6) Uani 1 1 d . . .
H11A H 0.6681 0.0103 0.2082 0.047 Uiso 1 1 calc R . .
C12 C 0.63791(7) 0.13422(14) 0.1733(2) 0.0296(5) Uani 1 1 d . . .
C13 C 0.71462(7) 0.41053(13) 0.60847(19) 0.0265(5) Uani 1 1 d . . .
C14 C 0.75459(7) 0.42414(16) 0.5304(2) 0.0345(5) Uani 1 1 d . . .
H14A H 0.7529 0.4834 0.4887 0.052 Uiso 1 1 calc R . .
H14B H 0.7551 0.3772 0.4642 0.052 Uiso 1 1 calc R . .
H14C H 0.7811 0.4205 0.5887 0.052 Uiso 1 1 calc R . .
C15 C 0.71406(7) 0.48911(14) 0.7042(2) 0.0321(5) Uani 1 1 d . . .
H15A H 0.7136 0.5462 0.6567 0.048 Uiso 1 1 calc R . .
H15B H 0.7401 0.4865 0.7646 0.048 Uiso 1 1 calc R . .
H15C H 0.6881 0.4849 0.7524 0.048 Uiso 1 1 calc R . .
C16 C 0.72107(7) 0.31876(14) 0.6782(2) 0.0274(5) Uani 1 1 d . . .
H16A H 0.7206 0.2723 0.6097 0.033 Uiso 1 1 calc R . .
H16B H 0.7509 0.3191 0.7207 0.033 Uiso 1 1 calc R . .
C17 C 0.69112(7) 0.28437(15) 0.7800(2) 0.0343(5) Uani 1 1 d . . .
C18 C 0.70270(10) 0.32793(17) 0.9131(2) 0.0490(7) Uani 1 1 d . . .
H18A H 0.6868 0.2974 0.9786 0.073 Uiso 1 1 calc R . .
H18B H 0.6947 0.3918 0.9096 0.073 Uiso 1 1 calc R . .
H18C H 0.7340 0.3223 0.9358 0.073 Uiso 1 1 calc R . .
C19 C 0.64281(9) 0.3007(2) 0.7438(3) 0.0553(8) Uani 1 1 d . . .
H19A H 0.6340 0.2693 0.6628 0.083 Uiso 1 1 calc R . .
H19B H 0.6376 0.3654 0.7327 0.083 Uiso 1 1 calc R . .
H19C H 0.6258 0.2778 0.8128 0.083 Uiso 1 1 calc R . .
C20 C 0.70018(9) 0.18369(16) 0.7971(3) 0.0475(6) Uani 1 1 d . . .
H20A H 0.6907 0.1519 0.7170 0.071 Uiso 1 1 calc R . .
H20B H 0.6843 0.1605 0.8681 0.071 Uiso 1 1 calc R . .
H20C H 0.7314 0.1742 0.8171 0.071 Uiso 1 1 calc R . .
C21 C 0.57080(7) 0.54114(13) 0.4389(2) 0.0272(5) Uani 1 1 d . . .
H21A H 0.5753 0.5878 0.5011 0.033 Uiso 1 1 calc R . .
C22 C 0.50403(7) 0.61168(15) 0.3737(2) 0.0347(5) Uani 1 1 d . . .
H22A H 0.5130 0.6511 0.4480 0.042 Uiso 1 1 calc R . .
H22B H 0.4755 0.5851 0.3888 0.042 Uiso 1 1 calc R . .
C23 C 0.5000 0.6672(2) 0.2500 0.0376(8) Uani 1 2 d S . .
H23A H 0.5251 0.7054 0.2486 0.045 Uiso 0.50 1 d PR . .
H23B H 0.4749 0.7054 0.2514 0.045 Uiso 0.50 1 d PR . .
C1S C 0.0000 0.6684(7) 0.2500 0.153(4) Uani 1 2 d S . .
C2S C -0.0128(3) 0.6193(12) 0.1437(10) 0.267(8) Uani 1 1 d . . .
C3S C -0.0403(4) 0.6593(10) 0.065(2) 0.329(13) Uani 1 1 d . . .
C4S C -0.0410(3) 0.6433(7) -0.0427(15) 0.283(9) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O C1 1.338(2) . ?
O H1 0.89(3) . ?
N1 N2 1.334(2) . ?
N1 C7 1.352(3) . ?
N2 N3 1.341(2) . ?
N2 C2 1.434(2) . ?
N3 C12 1.350(3) . ?
N4 C21 1.275(3) . ?
N4 C22 1.458(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.398(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.385(3) . ?
C4 C13 1.536(3) . ?
C5 C6 1.397(3) . ?
C5 H5A 0.9500 . ?
C6 C21 1.460(3) . ?
C7 C12 1.403(3) . ?
C7 C8 1.414(3) . ?
C8 C9 1.361(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.417(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.362(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.420(3) . ?
C11 H11A 0.9500 . ?
C13 C15 1.533(3) . ?
C13 C14 1.542(3) . ?
C13 C16 1.548(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.544(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C19 1.528(3) . ?
C17 C20 1.529(3) . ?
C17 C18 1.541(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9500 . ?
C22 C23 1.522(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C22 1.522(3) 2_655 ?
C23 H23A 0.9601 . ?
C23 H23B 0.9599 . ?
C1S C2S 1.355(13) 2 ?
C1S C2S 1.355(13) . ?
C2S C3S 1.28(3) . ?
C3S C4S 1.14(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O H1 106(2) . . ?
N2 N1 C7 102.65(16) . . ?
N1 N2 N3 117.02(16) . . ?
N1 N2 C2 123.35(16) . . ?
N3 N2 C2 119.63(16) . . ?
N2 N3 C12 102.41(17) . . ?
C21 N4 C22 119.47(18) . . ?
O C1 C2 121.82(18) . . ?
O C1 C6 121.30(18) . . ?
C2 C1 C6 116.87(18) . . ?
C3 C2 C1 121.14(18) . . ?
C3 C2 N2 117.72(18) . . ?
C1 C2 N2 121.09(17) . . ?
C2 C3 C4 122.31(19) . . ?
C2 C3 H3B 118.8 . . ?
C4 C3 H3B 118.8 . . ?
C5 C4 C3 116.70(18) . . ?
C5 C4 C13 123.32(18) . . ?
C3 C4 C13 119.99(18) . . ?
C4 C5 C6 122.38(18) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C1 120.58(18) . . ?
C5 C6 C21 119.08(18) . . ?
C1 C6 C21 120.33(18) . . ?
N1 C7 C12 108.80(18) . . ?
N1 C7 C8 130.2(2) . . ?
C12 C7 C8 120.9(2) . . ?
C9 C8 C7 117.2(2) . . ?
C9 C8 H8A 121.4 . . ?
C7 C8 H8A 121.4 . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C12 116.8(2) . . ?
C10 C11 H11A 121.6 . . ?
C12 C11 H11A 121.6 . . ?
N3 C12 C7 109.11(18) . . ?
N3 C12 C11 129.9(2) . . ?
C7 C12 C11 121.0(2) . . ?
C15 C13 C4 111.46(17) . . ?
C15 C13 C14 106.90(17) . . ?
C4 C13 C14 108.42(16) . . ?
C15 C13 C16 112.04(17) . . ?
C4 C13 C16 111.34(16) . . ?
C14 C13 C16 106.39(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 123.28(17) . . ?
C17 C16 H16A 106.5 . . ?
C13 C16 H16A 106.5 . . ?
C17 C16 H16B 106.5 . . ?
C13 C16 H16B 106.5 . . ?
H16A C16 H16B 106.5 . . ?
C19 C17 C20 110.5(2) . . ?
C19 C17 C18 107.8(2) . . ?
C20 C17 C18 106.24(19) . . ?
C19 C17 C16 113.88(19) . . ?
C20 C17 C16 106.78(19) . . ?
C18 C17 C16 111.40(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C6 120.90(19) . . ?
N4 C21 H21A 119.5 . . ?
C6 C21 H21A 119.5 . . ?
N4 C22 C23 110.41(18) . . ?
N4 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
N4 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C22 114.4(3) . 2_655 ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23A 108.6 2_655 . ?
C22 C23 H23B 108.6 . . ?
C22 C23 H23B 108.7 2_655 . ?
H23A C23 H23B 107.7 . . ?
C2S C1S C2S 114.9(17) 2 . ?
C1S C2S C3S 114.1(15) . . ?
C4S C3S C2S 119.4(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 N2 N3 0.8(2) . . . . ?
C7 N1 N2 C2 179.93(18) . . . . ?
N1 N2 N3 C12 -0.2(2) . . . . ?
C2 N2 N3 C12 -179.33(17) . . . . ?
O C1 C2 C3 -178.73(19) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
O C1 C2 N2 -1.4(3) . . . . ?
C6 C1 C2 N2 177.53(18) . . . . ?
N1 N2 C2 C3 -152.99(19) . . . . ?
N3 N2 C2 C3 26.1(3) . . . . ?
N1 N2 C2 C1 29.6(3) . . . . ?
N3 N2 C2 C1 -151.34(19) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
N2 C2 C3 C4 -176.14(18) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C2 C3 C4 C13 178.27(18) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C13 C4 C5 C6 -179.21(18) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C21 179.93(19) . . . . ?
O C1 C6 C5 177.83(18) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
O C1 C6 C21 -1.5(3) . . . . ?
C2 C1 C6 C21 179.57(18) . . . . ?
N2 N1 C7 C12 -1.1(2) . . . . ?
N2 N1 C7 C8 177.6(2) . . . . ?
N1 C7 C8 C9 179.7(2) . . . . ?
C12 C7 C8 C9 -1.7(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
N2 N3 C12 C7 -0.5(2) . . . . ?
N2 N3 C12 C11 -179.9(2) . . . . ?
N1 C7 C12 N3 1.1(2) . . . . ?
C8 C7 C12 N3 -177.80(19) . . . . ?
N1 C7 C12 C11 -179.5(2) . . . . ?
C8 C7 C12 C11 1.7(3) . . . . ?
C10 C11 C12 N3 179.2(2) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C5 C4 C13 C15 0.3(3) . . . . ?
C3 C4 C13 C15 -179.74(18) . . . . ?
C5 C4 C13 C14 -117.1(2) . . . . ?
C3 C4 C13 C14 62.9(2) . . . . ?
C5 C4 C13 C16 126.2(2) . . . . ?
C3 C4 C13 C16 -53.8(2) . . . . ?
C15 C13 C16 C17 55.9(3) . . . . ?
C4 C13 C16 C17 -69.7(2) . . . . ?
C14 C13 C16 C17 172.33(19) . . . . ?
C13 C16 C17 C19 42.5(3) . . . . ?
C13 C16 C17 C20 164.72(19) . . . . ?
C13 C16 C17 C18 -79.7(2) . . . . ?
C22 N4 C21 C6 -178.69(19) . . . . ?
C5 C6 C21 N4 -178.26(19) . . . . ?
C1 C6 C21 N4 1.1(3) . . . . ?
C21 N4 C22 C23 114.8(2) . . . . ?
N4 C22 C23 C22 46.69(13) . . . 2_655 ?
C2S C1S C2S C3S 152.9(16) 2 . . . ?
C1S C2S C3S C4S 150.2(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        69.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 994794'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bobo22_0m


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H60 N8 Ni2 O6, C H2 Cl2'
_chemical_formula_sum            'C50 H62 Cl2 N8 Ni2 O6'
_chemical_formula_weight         1059.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0189(3)
_cell_length_b                   14.7702(4)
_cell_length_c                   14.7768(4)
_cell_angle_alpha                107.972(2)
_cell_angle_beta                 96.642(2)
_cell_angle_gamma                95.331(2)
_cell_volume                     2455.39(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            45158
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         28.30
_reflns_number_total             12170
_reflns_number_gt                8177
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0423P)²+1.3383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12170
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.76147(3) 0.06230(2) 0.49757(3) 0.00981(9) Uani 1 1 d . . .
Ni2 Ni 0.76670(3) 0.22635(2) 0.43625(3) 0.01000(9) Uani 1 1 d . . .
O1 O 0.88586(14) 0.16412(13) 0.49482(13) 0.0106(4) Uani 1 1 d . . .
O2 O 0.64134(14) 0.12583(13) 0.44041(13) 0.0107(4) Uani 1 1 d . . .
O3 O 0.78763(15) 0.00076(13) 0.35239(13) 0.0122(4) Uani 1 1 d . . .
O4 O 0.78930(15) 0.13435(13) 0.30723(14) 0.0131(4) Uani 1 1 d . . .
O5 O 0.73637(15) 0.17193(13) 0.62640(14) 0.0129(4) Uani 1 1 d . . .
O6 O 0.74568(15) 0.30055(13) 0.57315(14) 0.0130(4) Uani 1 1 d . . .
N1 N 0.90730(18) 0.32046(16) 0.43826(16) 0.0112(5) Uani 1 1 d . . .
N2 N 1.00363(18) 0.34180(16) 0.50155(17) 0.0113(5) Uani 1 1 d . . .
N3 N 1.08650(18) 0.39722(16) 0.48339(17) 0.0136(5) Uani 1 1 d . . .
N4 N 0.63432(18) 0.28060(16) 0.37480(16) 0.0111(5) Uani 1 1 d . . .
N5 N 0.53672(18) 0.22544(16) 0.32658(16) 0.0107(5) Uani 1 1 d . . .
N6 N 0.45329(18) 0.27220(16) 0.30545(17) 0.0144(5) Uani 1 1 d . . .
N7 N 0.88026(18) 0.01263(16) 0.57404(16) 0.0108(5) Uani 1 1 d . . .
N8 N 0.63903(18) -0.04969(16) 0.47821(16) 0.0103(5) Uani 1 1 d . . .
C1 C 0.9667(2) 0.20955(19) 0.5662(2) 0.0106(6) Uani 1 1 d . . .
C2 C 1.0252(2) 0.30062(19) 0.5767(2) 0.0112(6) Uani 1 1 d . . .
C3 C 1.1159(2) 0.34605(19) 0.6497(2) 0.0120(6) Uani 1 1 d . . .
H3B H 1.1518 0.4077 0.6541 0.014 Uiso 1 1 calc R . .
C4 C 1.1547(2) 0.30251(19) 0.7162(2) 0.0119(6) Uani 1 1 d . . .
C5 C 1.0999(2) 0.2116(2) 0.7051(2) 0.0122(6) Uani 1 1 d . . .
H5A H 1.1267 0.1791 0.7478 0.015 Uiso 1 1 calc R . .
C6 C 1.0078(2) 0.1664(2) 0.6343(2) 0.0126(6) Uani 1 1 d . . .
C7 C 0.9664(2) 0.0683(2) 0.6280(2) 0.0132(6) Uani 1 1 d . . .
H7A H 1.0094 0.0424 0.6697 0.016 Uiso 1 1 calc R . .
C8 C 0.6572(2) -0.11941(19) 0.5294(2) 0.0124(6) Uani 1 1 d . . .
H8A H 0.5969 -0.1751 0.5033 0.015 Uiso 1 1 calc R . .
H8B H 0.6530 -0.0891 0.5986 0.015 Uiso 1 1 calc R . .
C9 C 0.7721(2) -0.15358(19) 0.5183(2) 0.0132(6) Uani 1 1 d . . .
H9A H 0.7710 -0.2164 0.5293 0.016 Uiso 1 1 calc R . .
H9B H 0.7862 -0.1630 0.4515 0.016 Uiso 1 1 calc R . .
C10 C 0.8677(2) -0.08352(19) 0.5874(2) 0.0118(6) Uani 1 1 d . . .
H10A H 0.8543 -0.0755 0.6541 0.014 Uiso 1 1 calc R . .
H10B H 0.9393 -0.1110 0.5789 0.014 Uiso 1 1 calc R . .
C11 C 0.5543(2) -0.07314(19) 0.4106(2) 0.0123(6) Uani 1 1 d . . .
H11A H 0.5082 -0.1322 0.4009 0.015 Uiso 1 1 calc R . .
C12 C 0.5215(2) -0.01896(19) 0.3474(2) 0.0104(6) Uani 1 1 d . . .
C13 C 0.4358(2) -0.0655(2) 0.2695(2) 0.0115(6) Uani 1 1 d . . .
H13A H 0.4057 -0.1299 0.2609 0.014 Uiso 1 1 calc R . .
C14 C 0.3925(2) -0.02244(19) 0.2043(2) 0.0126(6) Uani 1 1 d . . .
C15 C 0.4332(2) 0.07410(19) 0.2235(2) 0.0118(6) Uani 1 1 d . . .
H15A H 0.4046 0.1072 0.1819 0.014 Uiso 1 1 calc R . .
C16 C 0.5154(2) 0.12311(19) 0.3030(2) 0.0113(6) Uani 1 1 d . . .
C17 C 0.5649(2) 0.07840(19) 0.3650(2) 0.0107(6) Uani 1 1 d . . .
C18 C 0.9313(2) 0.36436(19) 0.3732(2) 0.0123(6) Uani 1 1 d . . .
C19 C 0.8668(2) 0.3605(2) 0.2859(2) 0.0154(6) Uani 1 1 d . . .
H19A H 0.7922 0.3270 0.2654 0.019 Uiso 1 1 calc R . .
C20 C 0.9185(2) 0.4083(2) 0.2319(2) 0.0175(6) Uani 1 1 d . . .
H20A H 0.8791 0.4057 0.1714 0.021 Uiso 1 1 calc R . .
C21 C 1.0286(2) 0.4612(2) 0.2638(2) 0.0183(6) Uani 1 1 d . . .
H21A H 1.0590 0.4950 0.2250 0.022 Uiso 1 1 calc R . .
C22 C 1.0923(2) 0.4652(2) 0.3482(2) 0.0163(6) Uani 1 1 d . . .
H22A H 1.1658 0.5009 0.3692 0.020 Uiso 1 1 calc R . .
C23 C 1.0420(2) 0.41278(19) 0.4025(2) 0.0123(6) Uani 1 1 d . . .
C24 C 1.2635(2) 0.3423(2) 0.7905(2) 0.0140(6) Uani 1 1 d . . .
C25 C 1.3561(2) 0.2837(2) 0.7480(2) 0.0206(7) Uani 1 1 d . . .
H25A H 1.4274 0.3062 0.7926 0.031 Uiso 1 1 calc R . .
H25B H 1.3664 0.2924 0.6862 0.031 Uiso 1 1 calc R . .
H25C H 1.3334 0.2155 0.7381 0.031 Uiso 1 1 calc R . .
C26 C 1.3030(2) 0.4473(2) 0.8039(2) 0.0188(7) Uani 1 1 d . . .
H26A H 1.2462 0.4868 0.8312 0.028 Uiso 1 1 calc R . .
H26B H 1.3132 0.4544 0.7415 0.028 Uiso 1 1 calc R . .
H26C H 1.3750 0.4683 0.8477 0.028 Uiso 1 1 calc R . .
C27 C 1.2544(2) 0.3255(2) 0.8879(2) 0.0170(6) Uani 1 1 d . . .
H27A H 1.3319 0.3417 0.9245 0.020 Uiso 1 1 calc R . .
H27B H 1.2336 0.2555 0.8728 0.020 Uiso 1 1 calc R . .
C28 C 1.1765(3) 0.3743(2) 0.9589(2) 0.0240(7) Uani 1 1 d . . .
C29 C 1.2197(3) 0.4805(3) 1.0129(3) 0.0447(10) Uani 1 1 d . . .
H29A H 1.2976 0.4868 1.0445 0.067 Uiso 1 1 calc R . .
H29B H 1.1716 0.5060 1.0615 0.067 Uiso 1 1 calc R . .
H29C H 1.2174 0.5166 0.9673 0.067 Uiso 1 1 calc R . .
C30 C 1.0549(3) 0.3675(3) 0.9112(3) 0.0444(10) Uani 1 1 d . . .
H30A H 1.0253 0.3001 0.8760 0.067 Uiso 1 1 calc R . .
H30B H 1.0533 0.4045 0.8664 0.067 Uiso 1 1 calc R . .
H30C H 1.0081 0.3935 0.9607 0.067 Uiso 1 1 calc R . .
C31 C 1.1770(4) 0.3228(3) 1.0336(3) 0.0544(12) Uani 1 1 d . . .
H31A H 1.1493 0.2544 1.0016 0.082 Uiso 1 1 calc R . .
H31B H 1.1278 0.3508 1.0803 0.082 Uiso 1 1 calc R . .
H31C H 1.2543 0.3300 1.0670 0.082 Uiso 1 1 calc R . .
C32 C 0.2982(2) -0.0767(2) 0.1206(2) 0.0141(6) Uani 1 1 d . . .
C33 C 0.1893(2) -0.0885(2) 0.1650(2) 0.0196(7) Uani 1 1 d . . .
H33A H 0.1715 -0.0250 0.2005 0.029 Uiso 1 1 calc R . .
H33B H 0.2011 -0.1258 0.2090 0.029 Uiso 1 1 calc R . .
H33C H 0.1264 -0.1222 0.1135 0.029 Uiso 1 1 calc R . .
C34 C 0.2753(2) -0.0189(2) 0.0522(2) 0.0186(6) Uani 1 1 d . . .
H34A H 0.3428 -0.0103 0.0227 0.028 Uiso 1 1 calc R . .
H34B H 0.2566 0.0441 0.0882 0.028 Uiso 1 1 calc R . .
H34C H 0.2118 -0.0535 0.0017 0.028 Uiso 1 1 calc R . .
C35 C 0.3206(2) -0.1794(2) 0.0660(2) 0.0162(6) Uani 1 1 d . . .
H35A H 0.2483 -0.2133 0.0250 0.019 Uiso 1 1 calc R . .
H35B H 0.3353 -0.2115 0.1151 0.019 Uiso 1 1 calc R . .
C36 C 0.4138(2) -0.2009(2) 0.0012(2) 0.0179(6) Uani 1 1 d . . .
C37 C 0.3841(3) -0.1802(3) -0.0940(2) 0.0288(8) Uani 1 1 d . . .
H37A H 0.4453 -0.1946 -0.1325 0.043 Uiso 1 1 calc R . .
H37B H 0.3744 -0.1124 -0.0802 0.043 Uiso 1 1 calc R . .
H37C H 0.3137 -0.2206 -0.1299 0.043 Uiso 1 1 calc R . .
C38 C 0.5295(2) -0.1466(2) 0.0526(2) 0.0234(7) Uani 1 1 d . . .
H38A H 0.5855 -0.1622 0.0089 0.035 Uiso 1 1 calc R . .
H38B H 0.5514 -0.1652 0.1096 0.035 Uiso 1 1 calc R . .
H38C H 0.5258 -0.0773 0.0723 0.035 Uiso 1 1 calc R . .
C39 C 0.4196(3) -0.3089(2) -0.0241(3) 0.0292(8) Uani 1 1 d . . .
H39A H 0.4777 -0.3265 -0.0653 0.044 Uiso 1 1 calc R . .
H39B H 0.3461 -0.3447 -0.0584 0.044 Uiso 1 1 calc R . .
H39C H 0.4385 -0.3247 0.0350 0.044 Uiso 1 1 calc R . .
C40 C 0.6113(2) 0.3713(2) 0.3859(2) 0.0120(6) Uani 1 1 d . . .
C41 C 0.6782(2) 0.4608(2) 0.4325(2) 0.0148(6) Uani 1 1 d . . .
H41A H 0.7543 0.4652 0.4613 0.018 Uiso 1 1 calc R . .
C42 C 0.6290(2) 0.5407(2) 0.4346(2) 0.0179(6) Uani 1 1 d . . .
H42A H 0.6720 0.6021 0.4661 0.021 Uiso 1 1 calc R . .
C43 C 0.5147(2) 0.5352(2) 0.3909(2) 0.0203(7) Uani 1 1 d . . .
H43A H 0.4835 0.5929 0.3950 0.024 Uiso 1 1 calc R . .
C44 C 0.4498(2) 0.4490(2) 0.3436(2) 0.0179(6) Uani 1 1 d . . .
H44A H 0.3747 0.4453 0.3131 0.021 Uiso 1 1 calc R . .
C45 C 0.4993(2) 0.3653(2) 0.3418(2) 0.0138(6) Uani 1 1 d . . .
C46 C 0.7922(2) 0.0451(2) 0.2921(2) 0.0120(6) Uani 1 1 d . . .
C47 C 0.8022(2) -0.0132(2) 0.1900(2) 0.0188(6) Uani 1 1 d . . .
H47A H 0.8036 -0.0807 0.1855 0.028 Uiso 1 1 calc R . .
H47B H 0.8721 0.0115 0.1724 0.028 Uiso 1 1 calc R . .
H47C H 0.7372 -0.0081 0.1460 0.028 Uiso 1 1 calc R . .
C48 C 0.7355(2) 0.2595(2) 0.6364(2) 0.0126(6) Uani 1 1 d . . .
C49 C 0.7213(3) 0.3249(2) 0.7350(2) 0.0228(7) Uani 1 1 d . . .
H49A H 0.7146 0.2871 0.7786 0.034 Uiso 1 1 calc R . .
H49B H 0.6530 0.3554 0.7294 0.034 Uiso 1 1 calc R . .
H49C H 0.7873 0.3745 0.7606 0.034 Uiso 1 1 calc R . .
C1S C 1.0488(3) 0.1941(3) 1.2049(3) 0.0358(9) Uani 1 1 d . . .
H1SA H 1.0201 0.2528 1.2057 0.043 Uiso 1 1 d R A .
H1SB H 1.0109 0.1680 1.2469 0.043 Uiso 1 1 d R . .
Cl1 Cl 1.19440(7) 0.21941(6) 1.24804(6) 0.02646(18) Uani 1 1 d . A .
Cl2 Cl 1.01871(18) 0.11115(14) 1.0878(2) 0.0324(4) Uani 0.85 1 d P A 1
Cl2' Cl 1.0012(14) 0.1473(11) 1.0857(13) 0.074(5) Uani 0.15 1 d P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0328(17) . ?
Ni1 N8 2.035(2) . ?
Ni1 O2 2.0340(18) . ?
Ni1 N7 2.046(2) . ?
Ni1 O3 2.1291(19) . ?
Ni1 O5 2.1584(19) . ?
Ni1 Ni2 2.8348(5) . ?
Ni2 O1 2.0233(18) . ?
Ni2 O2 2.0347(17) . ?
Ni2 O4 2.036(2) . ?
Ni2 O6 2.0393(19) . ?
Ni2 N1 2.077(2) . ?
Ni2 N4 2.086(2) . ?
O1 C1 1.308(3) . ?
O2 C17 1.319(3) . ?
O3 C46 1.261(3) . ?
O4 C46 1.272(3) . ?
O5 C48 1.257(3) . ?
O6 C48 1.272(3) . ?
N1 N2 1.347(3) . ?
N1 C18 1.357(3) . ?
N2 N3 1.334(3) . ?
N2 C2 1.431(3) . ?
N3 C23 1.346(3) . ?
N4 N5 1.348(3) . ?
N4 C40 1.357(3) . ?
N5 N6 1.330(3) . ?
N5 C16 1.433(3) . ?
N6 C45 1.349(3) . ?
N7 C7 1.277(3) . ?
N7 C10 1.489(3) . ?
N8 C11 1.281(3) . ?
N8 C8 1.472(3) . ?
C1 C2 1.413(4) . ?
C1 C6 1.415(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.391(4) . ?
C3 H3B 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C24 1.545(4) . ?
C5 C6 1.389(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.458(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.524(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.450(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.401(4) . ?
C12 C17 1.416(4) . ?
C13 C14 1.389(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(4) . ?
C14 C32 1.533(4) . ?
C15 C16 1.398(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.396(4) . ?
C18 C23 1.403(4) . ?
C18 C19 1.408(4) . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.421(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.421(4) . ?
C22 H22A 0.9500 . ?
C24 C26 1.524(4) . ?
C24 C27 1.547(4) . ?
C24 C25 1.545(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.544(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.521(5) . ?
C28 C30 1.527(5) . ?
C28 C29 1.532(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.529(4) . ?
C32 C35 1.549(4) . ?
C32 C33 1.549(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.549(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C38 1.525(4) . ?
C36 C39 1.532(4) . ?
C36 C37 1.539(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.407(4) . ?
C40 C45 1.408(4) . ?
C41 C42 1.362(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.433(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.363(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.415(4) . ?
C44 H44A 0.9500 . ?
C46 C47 1.513(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.518(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C1S Cl2' 1.687(18) . ?
C1S Cl2 1.757(4) . ?
C1S Cl1 1.755(3) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N8 171.00(8) . . ?
O1 Ni1 O2 91.37(7) . . ?
N8 Ni1 O2 87.50(8) . . ?
O1 Ni1 N7 87.72(8) . . ?
N8 Ni1 N7 94.68(9) . . ?
O2 Ni1 N7 171.61(8) . . ?
O1 Ni1 O3 81.64(7) . . ?
N8 Ni1 O3 89.36(8) . . ?
O2 Ni1 O3 84.54(7) . . ?
N7 Ni1 O3 103.56(8) . . ?
O1 Ni1 O5 83.06(7) . . ?
N8 Ni1 O5 105.52(8) . . ?
O2 Ni1 O5 80.17(7) . . ?
N7 Ni1 O5 91.44(8) . . ?
O3 Ni1 O5 158.04(7) . . ?
O1 Ni1 Ni2 45.53(5) . . ?
N8 Ni1 Ni2 132.55(6) . . ?
O2 Ni1 Ni2 45.85(5) . . ?
N7 Ni1 Ni2 132.75(6) . . ?
O3 Ni1 Ni2 79.56(5) . . ?
O5 Ni1 Ni2 78.48(5) . . ?
O1 Ni2 O2 91.62(7) . . ?
O1 Ni2 O4 85.78(8) . . ?
O2 Ni2 O4 87.84(7) . . ?
O1 Ni2 O6 87.42(7) . . ?
O2 Ni2 O6 86.45(7) . . ?
O4 Ni2 O6 170.99(7) . . ?
O1 Ni2 N1 81.92(8) . . ?
O2 Ni2 N1 173.53(8) . . ?
O4 Ni2 N1 91.44(8) . . ?
O6 Ni2 N1 93.45(8) . . ?
O1 Ni2 N4 175.25(8) . . ?
O2 Ni2 N4 83.69(8) . . ?
O4 Ni2 N4 93.28(8) . . ?
O6 Ni2 N4 93.01(8) . . ?
N1 Ni2 N4 102.77(8) . . ?
O1 Ni2 Ni1 45.80(5) . . ?
O2 Ni2 Ni1 45.82(5) . . ?
O4 Ni2 Ni1 84.89(5) . . ?
O6 Ni2 Ni1 86.13(5) . . ?
N1 Ni2 Ni1 127.71(6) . . ?
N4 Ni2 Ni1 129.50(6) . . ?
C1 O1 Ni2 125.28(16) . . ?
C1 O1 Ni1 125.15(16) . . ?
Ni2 O1 Ni1 88.68(7) . . ?
C17 O2 Ni2 122.62(16) . . ?
C17 O2 Ni1 123.00(16) . . ?
Ni2 O2 Ni1 88.33(7) . . ?
C46 O3 Ni1 125.24(18) . . ?
C46 O4 Ni2 123.00(18) . . ?
C48 O5 Ni1 125.89(18) . . ?
C48 O6 Ni2 121.98(18) . . ?
N2 N1 C18 103.8(2) . . ?
N2 N1 Ni2 125.70(17) . . ?
C18 N1 Ni2 130.05(18) . . ?
N3 N2 N1 115.1(2) . . ?
N3 N2 C2 119.9(2) . . ?
N1 N2 C2 124.6(2) . . ?
N2 N3 C23 104.1(2) . . ?
N5 N4 C40 103.4(2) . . ?
N5 N4 Ni2 122.74(17) . . ?
C40 N4 Ni2 132.71(18) . . ?
N6 N5 N4 115.9(2) . . ?
N6 N5 C16 119.0(2) . . ?
N4 N5 C16 125.0(2) . . ?
N5 N6 C45 103.6(2) . . ?
C7 N7 C10 112.6(2) . . ?
C7 N7 Ni1 121.45(19) . . ?
C10 N7 Ni1 125.13(17) . . ?
C11 N8 C8 116.3(2) . . ?
C11 N8 Ni1 122.72(18) . . ?
C8 N8 Ni1 119.84(16) . . ?
O1 C1 C2 123.1(2) . . ?
O1 C1 C6 121.4(2) . . ?
C2 C1 C6 115.2(2) . . ?
C3 C2 C1 122.8(2) . . ?
C3 C2 N2 117.4(2) . . ?
C1 C2 N2 119.1(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3B 119.5 . . ?
C2 C3 H3B 119.5 . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C24 118.9(2) . . ?
C3 C4 C24 123.8(2) . . ?
C6 C5 C4 122.9(3) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 C7 115.7(2) . . ?
C1 C6 C7 122.7(2) . . ?
N7 C7 C6 128.8(3) . . ?
N7 C7 H7A 115.6 . . ?
C6 C7 H7A 115.6 . . ?
N8 C8 C9 110.5(2) . . ?
N8 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N8 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 112.6(2) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N7 C10 C9 113.5(2) . . ?
N7 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N7 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N8 C11 C12 126.8(2) . . ?
N8 C11 H11A 116.6 . . ?
C12 C11 H11A 116.6 . . ?
C13 C12 C17 119.9(2) . . ?
C13 C12 C11 116.4(2) . . ?
C17 C12 C11 123.5(2) . . ?
C14 C13 C12 123.5(2) . . ?
C14 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
C13 C14 C15 116.3(3) . . ?
C13 C14 C32 121.2(2) . . ?
C15 C14 C32 122.3(2) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C15 C16 C17 122.7(2) . . ?
C15 C16 N5 116.7(2) . . ?
C17 C16 N5 120.1(2) . . ?
O2 C17 C16 122.1(2) . . ?
O2 C17 C12 121.4(2) . . ?
C16 C17 C12 116.3(2) . . ?
N1 C18 C23 108.1(2) . . ?
N1 C18 C19 129.9(2) . . ?
C23 C18 C19 121.8(2) . . ?
C20 C19 C18 116.0(3) . . ?
C20 C19 H19A 122.0 . . ?
C18 C19 H19A 122.0 . . ?
C19 C20 C21 122.2(3) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C23 115.9(3) . . ?
C21 C22 H22A 122.0 . . ?
C23 C22 H22A 122.0 . . ?
N3 C23 C18 109.0(2) . . ?
N3 C23 C22 129.5(3) . . ?
C18 C23 C22 121.5(3) . . ?
C26 C24 C4 112.0(2) . . ?
C26 C24 C27 111.7(2) . . ?
C4 C24 C27 113.3(2) . . ?
C26 C24 C25 107.2(2) . . ?
C4 C24 C25 106.1(2) . . ?
C27 C24 C25 105.9(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 C28 124.4(2) . . ?
C24 C27 H27A 106.2 . . ?
C28 C27 H27A 106.2 . . ?
C24 C27 H27B 106.2 . . ?
C28 C27 H27B 106.2 . . ?
H27A C27 H27B 106.4 . . ?
C31 C28 C30 109.0(3) . . ?
C31 C28 C29 107.1(3) . . ?
C30 C28 C29 107.9(3) . . ?
C31 C28 C27 106.3(3) . . ?
C30 C28 C27 113.4(3) . . ?
C29 C28 C27 112.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C32 C34 111.3(2) . . ?
C14 C32 C35 112.9(2) . . ?
C34 C32 C35 111.5(2) . . ?
C14 C32 C33 106.9(2) . . ?
C34 C32 C33 107.5(2) . . ?
C35 C32 C33 106.4(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 123.7(2) . . ?
C32 C35 H35A 106.4 . . ?
C36 C35 H35A 106.4 . . ?
C32 C35 H35B 106.4 . . ?
C36 C35 H35B 106.4 . . ?
H35A C35 H35B 106.5 . . ?
C38 C36 C39 108.7(3) . . ?
C38 C36 C37 109.9(2) . . ?
C39 C36 C37 107.3(3) . . ?
C38 C36 C35 112.4(2) . . ?
C39 C36 C35 106.1(2) . . ?
C37 C36 C35 112.2(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 130.8(3) . . ?
N4 C40 C45 108.0(2) . . ?
C41 C40 C45 121.1(3) . . ?
C42 C41 C40 117.0(3) . . ?
C42 C41 H41A 121.5 . . ?
C40 C41 H41A 121.5 . . ?
C41 C42 C43 122.2(3) . . ?
C41 C42 H42A 118.9 . . ?
C43 C42 H42A 118.9 . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C45 117.1(3) . . ?
C43 C44 H44A 121.5 . . ?
C45 C44 H44A 121.5 . . ?
N6 C45 C40 109.1(2) . . ?
N6 C45 C44 129.6(3) . . ?
C40 C45 C44 121.2(3) . . ?
O3 C46 O4 127.2(3) . . ?
O3 C46 C47 117.3(2) . . ?
O4 C46 C47 115.5(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 O6 127.5(3) . . ?
O5 C48 C49 117.0(2) . . ?
O6 C48 C49 115.5(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Cl2' C1S Cl2 19.9(5) . . ?
Cl2' C1S Cl1 120.7(6) . . ?
Cl2 C1S Cl1 112.2(2) . . ?
Cl2' C1S H1SA 89.9 . . ?
Cl2 C1S H1SA 109.8 . . ?
Cl1 C1S H1SA 109.0 . . ?
Cl2' C1S H1SB 117.3 . . ?
Cl2 C1S H1SB 108.6 . . ?
Cl1 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Ni1 Ni2 O1 -167.86(11) . . . . ?
O2 Ni1 Ni2 O1 178.98(11) . . . . ?
N7 Ni1 Ni2 O1 10.38(11) . . . . ?
O3 Ni1 Ni2 O1 -88.50(9) . . . . ?
O5 Ni1 Ni2 O1 91.56(9) . . . . ?
O1 Ni1 Ni2 O2 -178.98(11) . . . . ?
N8 Ni1 Ni2 O2 13.16(11) . . . . ?
N7 Ni1 Ni2 O2 -168.59(12) . . . . ?
O3 Ni1 Ni2 O2 92.52(9) . . . . ?
O5 Ni1 Ni2 O2 -87.42(9) . . . . ?
O1 Ni1 Ni2 O4 89.08(9) . . . . ?
N8 Ni1 Ni2 O4 -78.78(10) . . . . ?
O2 Ni1 Ni2 O4 -91.94(9) . . . . ?
N7 Ni1 Ni2 O4 99.46(10) . . . . ?
O3 Ni1 Ni2 O4 0.58(7) . . . . ?
O5 Ni1 Ni2 O4 -179.36(7) . . . . ?
O1 Ni1 Ni2 O6 -90.16(9) . . . . ?
N8 Ni1 Ni2 O6 101.98(10) . . . . ?
O2 Ni1 Ni2 O6 88.81(9) . . . . ?
N7 Ni1 Ni2 O6 -79.78(10) . . . . ?
O3 Ni1 Ni2 O6 -178.66(7) . . . . ?
O5 Ni1 Ni2 O6 1.40(7) . . . . ?
O1 Ni1 Ni2 N1 1.21(11) . . . . ?
N8 Ni1 Ni2 N1 -166.65(12) . . . . ?
O2 Ni1 Ni2 N1 -179.82(11) . . . . ?
N7 Ni1 Ni2 N1 11.59(12) . . . . ?
O3 Ni1 Ni2 N1 -87.29(9) . . . . ?
O5 Ni1 Ni2 N1 92.77(10) . . . . ?
O1 Ni1 Ni2 N4 179.12(11) . . . . ?
N8 Ni1 Ni2 N4 11.26(12) . . . . ?
O2 Ni1 Ni2 N4 -1.90(11) . . . . ?
N7 Ni1 Ni2 N4 -170.50(12) . . . . ?
O3 Ni1 Ni2 N4 90.62(10) . . . . ?
O5 Ni1 Ni2 N4 -89.32(10) . . . . ?
O2 Ni2 O1 C1 -132.83(19) . . . . ?
O4 Ni2 O1 C1 139.46(19) . . . . ?
O6 Ni2 O1 C1 -46.46(19) . . . . ?
N1 Ni2 O1 C1 47.40(19) . . . . ?
N4 Ni2 O1 C1 -141.8(10) . . . . ?
Ni1 Ni2 O1 C1 -133.6(2) . . . . ?
O2 Ni2 O1 Ni1 0.73(8) . . . . ?
O4 Ni2 O1 Ni1 -86.98(7) . . . . ?
O6 Ni2 O1 Ni1 87.11(7) . . . . ?
N1 Ni2 O1 Ni1 -179.03(9) . . . . ?
N4 Ni2 O1 Ni1 -8.2(11) . . . . ?
N8 Ni1 O1 C1 -144.5(5) . . . . ?
O2 Ni1 O1 C1 132.9(2) . . . . ?
N7 Ni1 O1 C1 -38.7(2) . . . . ?
O3 Ni1 O1 C1 -142.8(2) . . . . ?
O5 Ni1 O1 C1 53.0(2) . . . . ?
Ni2 Ni1 O1 C1 133.7(2) . . . . ?
N8 Ni1 O1 Ni2 81.9(5) . . . . ?
O2 Ni1 O1 Ni2 -0.73(8) . . . . ?
N7 Ni1 O1 Ni2 -172.39(8) . . . . ?
O3 Ni1 O1 Ni2 83.54(7) . . . . ?
O5 Ni1 O1 Ni2 -80.65(7) . . . . ?
O1 Ni2 O2 C17 -129.66(19) . . . . ?
O4 Ni2 O2 C17 -43.94(19) . . . . ?
O6 Ni2 O2 C17 143.03(19) . . . . ?
N1 Ni2 O2 C17 -127.6(7) . . . . ?
N4 Ni2 O2 C17 49.60(19) . . . . ?
Ni1 Ni2 O2 C17 -128.9(2) . . . . ?
O1 Ni2 O2 Ni1 -0.73(8) . . . . ?
O4 Ni2 O2 Ni1 84.98(7) . . . . ?
O6 Ni2 O2 Ni1 -88.05(7) . . . . ?
N1 Ni2 O2 Ni1 1.3(8) . . . . ?
N4 Ni2 O2 Ni1 178.52(9) . . . . ?
O1 Ni1 O2 C17 129.34(19) . . . . ?
N8 Ni1 O2 C17 -41.72(19) . . . . ?
N7 Ni1 O2 C17 -147.0(5) . . . . ?
O3 Ni1 O2 C17 47.87(18) . . . . ?
O5 Ni1 O2 C17 -147.94(19) . . . . ?
Ni2 Ni1 O2 C17 128.6(2) . . . . ?
O1 Ni1 O2 Ni2 0.73(8) . . . . ?
N8 Ni1 O2 Ni2 -170.33(8) . . . . ?
N7 Ni1 O2 Ni2 84.4(5) . . . . ?
O3 Ni1 O2 Ni2 -80.74(7) . . . . ?
O5 Ni1 O2 Ni2 83.44(7) . . . . ?
O1 Ni1 O3 C46 -48.8(2) . . . . ?
N8 Ni1 O3 C46 130.9(2) . . . . ?
O2 Ni1 O3 C46 43.4(2) . . . . ?
N7 Ni1 O3 C46 -134.4(2) . . . . ?
O5 Ni1 O3 C46 -2.5(3) . . . . ?
Ni2 Ni1 O3 C46 -2.67(19) . . . . ?
O1 Ni2 O4 C46 47.1(2) . . . . ?
O2 Ni2 O4 C46 -44.7(2) . . . . ?
O6 Ni2 O4 C46 6.0(6) . . . . ?
N1 Ni2 O4 C46 128.9(2) . . . . ?
N4 Ni2 O4 C46 -128.2(2) . . . . ?
Ni1 Ni2 O4 C46 1.15(19) . . . . ?
O1 Ni1 O5 C48 43.7(2) . . . . ?
N8 Ni1 O5 C48 -133.5(2) . . . . ?
O2 Ni1 O5 C48 -48.9(2) . . . . ?
N7 Ni1 O5 C48 131.2(2) . . . . ?
O3 Ni1 O5 C48 -2.4(3) . . . . ?
Ni2 Ni1 O5 C48 -2.3(2) . . . . ?
O1 Ni2 O6 C48 -47.12(19) . . . . ?
O2 Ni2 O6 C48 44.66(19) . . . . ?
O4 Ni2 O6 C48 -6.1(6) . . . . ?
N1 Ni2 O6 C48 -128.9(2) . . . . ?
N4 Ni2 O6 C48 128.1(2) . . . . ?
Ni1 Ni2 O6 C48 -1.26(19) . . . . ?
O1 Ni2 N1 N2 -28.7(2) . . . . ?
O2 Ni2 N1 N2 -30.8(9) . . . . ?
O4 Ni2 N1 N2 -114.3(2) . . . . ?
O6 Ni2 N1 N2 58.2(2) . . . . ?
N4 Ni2 N1 N2 152.0(2) . . . . ?
Ni1 Ni2 N1 N2 -29.6(2) . . . . ?
O1 Ni2 N1 C18 142.0(2) . . . . ?
O2 Ni2 N1 C18 140.0(7) . . . . ?
O4 Ni2 N1 C18 56.5(2) . . . . ?
O6 Ni2 N1 C18 -131.1(2) . . . . ?
N4 Ni2 N1 C18 -37.2(3) . . . . ?
Ni1 Ni2 N1 C18 141.2(2) . . . . ?
C18 N1 N2 N3 1.2(3) . . . . ?
Ni2 N1 N2 N3 173.96(18) . . . . ?
C18 N1 N2 C2 -171.1(2) . . . . ?
Ni2 N1 N2 C2 1.6(4) . . . . ?
N1 N2 N3 C23 -0.4(3) . . . . ?
C2 N2 N3 C23 172.3(2) . . . . ?
O1 Ni2 N4 N5 -16.7(11) . . . . ?
O2 Ni2 N4 N5 -25.68(19) . . . . ?
O4 Ni2 N4 N5 61.8(2) . . . . ?
O6 Ni2 N4 N5 -111.8(2) . . . . ?
N1 Ni2 N4 N5 154.00(19) . . . . ?
Ni1 Ni2 N4 N5 -24.3(2) . . . . ?
O1 Ni2 N4 C40 148.7(9) . . . . ?
O2 Ni2 N4 C40 139.7(3) . . . . ?
O4 Ni2 N4 C40 -132.9(2) . . . . ?
O6 Ni2 N4 C40 53.6(2) . . . . ?
N1 Ni2 N4 C40 -40.7(3) . . . . ?
Ni1 Ni2 N4 C40 141.0(2) . . . . ?
C40 N4 N5 N6 0.2(3) . . . . ?
Ni2 N4 N5 N6 169.16(17) . . . . ?
C40 N4 N5 C16 -175.5(2) . . . . ?
Ni2 N4 N5 C16 -6.6(3) . . . . ?
N4 N5 N6 C45 0.4(3) . . . . ?
C16 N5 N6 C45 176.4(2) . . . . ?
O1 Ni1 N7 C7 28.3(2) . . . . ?
N8 Ni1 N7 C7 -160.4(2) . . . . ?
O2 Ni1 N7 C7 -55.6(6) . . . . ?
O3 Ni1 N7 C7 109.2(2) . . . . ?
O5 Ni1 N7 C7 -54.7(2) . . . . ?
Ni2 Ni1 N7 C7 20.9(3) . . . . ?
O1 Ni1 N7 C10 -162.9(2) . . . . ?
N8 Ni1 N7 C10 8.4(2) . . . . ?
O2 Ni1 N7 C10 113.2(5) . . . . ?
O3 Ni1 N7 C10 -82.1(2) . . . . ?
O5 Ni1 N7 C10 114.1(2) . . . . ?
Ni2 Ni1 N7 C10 -170.32(16) . . . . ?
O1 Ni1 N8 C11 -53.3(6) . . . . ?
O2 Ni1 N8 C11 29.7(2) . . . . ?
N7 Ni1 N8 C11 -158.4(2) . . . . ?
O3 Ni1 N8 C11 -54.9(2) . . . . ?
O5 Ni1 N8 C11 108.7(2) . . . . ?
Ni2 Ni1 N8 C11 20.3(3) . . . . ?
O1 Ni1 N8 C8 113.9(5) . . . . ?
O2 Ni1 N8 C8 -163.13(19) . . . . ?
N7 Ni1 N8 C8 8.7(2) . . . . ?
O3 Ni1 N8 C8 112.31(19) . . . . ?
O5 Ni1 N8 C8 -84.1(2) . . . . ?
Ni2 Ni1 N8 C8 -172.55(15) . . . . ?
Ni2 O1 C1 C2 -38.6(3) . . . . ?
Ni1 O1 C1 C2 -156.2(2) . . . . ?
Ni2 O1 C1 C6 146.8(2) . . . . ?
Ni1 O1 C1 C6 29.2(3) . . . . ?
O1 C1 C2 C3 -176.0(2) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
O1 C1 C2 N2 -6.3(4) . . . . ?
C6 C1 C2 N2 168.7(2) . . . . ?
N3 N2 C2 C3 23.1(4) . . . . ?
N1 N2 C2 C3 -164.9(2) . . . . ?
N3 N2 C2 C1 -147.2(2) . . . . ?
N1 N2 C2 C1 24.8(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
N2 C2 C3 C4 -169.1(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C24 171.9(3) . . . . ?
C3 C4 C5 C6 -2.6(4) . . . . ?
C24 C4 C5 C6 -174.0(3) . . . . ?
C4 C5 C6 C1 2.5(4) . . . . ?
C4 C5 C6 C7 175.3(3) . . . . ?
O1 C1 C6 C5 174.5(2) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
O1 C1 C6 C7 2.2(4) . . . . ?
C2 C1 C6 C7 -172.8(2) . . . . ?
C10 N7 C7 C6 178.7(3) . . . . ?
Ni1 N7 C7 C6 -11.2(4) . . . . ?
C5 C6 C7 N7 175.6(3) . . . . ?
C1 C6 C7 N7 -11.7(5) . . . . ?
C11 N8 C8 C9 119.2(3) . . . . ?
Ni1 N8 C8 C9 -48.8(3) . . . . ?
N8 C8 C9 C10 81.1(3) . . . . ?
C7 N7 C10 C9 -175.0(2) . . . . ?
Ni1 N7 C10 C9 15.3(3) . . . . ?
C8 C9 C10 N7 -61.3(3) . . . . ?
C8 N8 C11 C12 -177.3(3) . . . . ?
Ni1 N8 C11 C12 -9.7(4) . . . . ?
N8 C11 C12 C13 170.7(3) . . . . ?
N8 C11 C12 C17 -14.3(4) . . . . ?
C17 C12 C13 C14 2.8(4) . . . . ?
C11 C12 C13 C14 178.0(3) . . . . ?
C12 C13 C14 C15 -4.5(4) . . . . ?
C12 C13 C14 C32 -179.7(2) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C32 C14 C15 C16 176.9(2) . . . . ?
C14 C15 C16 C17 2.8(4) . . . . ?
C14 C15 C16 N5 -169.0(2) . . . . ?
N6 N5 C16 C15 29.3(3) . . . . ?
N4 N5 C16 C15 -155.1(2) . . . . ?
N6 N5 C16 C17 -142.7(2) . . . . ?
N4 N5 C16 C17 32.9(4) . . . . ?
Ni2 O2 C17 C16 -41.0(3) . . . . ?
Ni1 O2 C17 C16 -153.0(2) . . . . ?
Ni2 O2 C17 C12 144.6(2) . . . . ?
Ni1 O2 C17 C12 32.6(3) . . . . ?
C15 C16 C17 O2 -179.1(2) . . . . ?
N5 C16 C17 O2 -7.6(4) . . . . ?
C15 C16 C17 C12 -4.4(4) . . . . ?
N5 C16 C17 C12 167.1(2) . . . . ?
C13 C12 C17 O2 176.5(2) . . . . ?
C11 C12 C17 O2 1.6(4) . . . . ?
C13 C12 C17 C16 1.7(4) . . . . ?
C11 C12 C17 C16 -173.1(2) . . . . ?
N2 N1 C18 C23 -1.4(3) . . . . ?
Ni2 N1 C18 C23 -173.74(18) . . . . ?
N2 N1 C18 C19 173.7(3) . . . . ?
Ni2 N1 C18 C19 1.4(4) . . . . ?
N1 C18 C19 C20 -175.5(3) . . . . ?
C23 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 -2.1(4) . . . . ?
C19 C20 C21 C22 2.6(5) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
N2 N3 C23 C18 -0.5(3) . . . . ?
N2 N3 C23 C22 -178.4(3) . . . . ?
N1 C18 C23 N3 1.3(3) . . . . ?
C19 C18 C23 N3 -174.3(3) . . . . ?
N1 C18 C23 C22 179.4(3) . . . . ?
C19 C18 C23 C22 3.8(4) . . . . ?
C21 C22 C23 N3 174.4(3) . . . . ?
C21 C22 C23 C18 -3.3(4) . . . . ?
C5 C4 C24 C26 -171.8(2) . . . . ?
C3 C4 C24 C26 17.5(4) . . . . ?
C5 C4 C24 C27 -44.2(3) . . . . ?
C3 C4 C24 C27 145.1(3) . . . . ?
C5 C4 C24 C25 71.5(3) . . . . ?
C3 C4 C24 C25 -99.2(3) . . . . ?
C26 C24 C27 C28 60.3(4) . . . . ?
C4 C24 C27 C28 -67.4(4) . . . . ?
C25 C24 C27 C28 176.7(3) . . . . ?
C24 C27 C28 C31 169.0(3) . . . . ?
C24 C27 C28 C30 49.3(4) . . . . ?
C24 C27 C28 C29 -73.8(4) . . . . ?
C13 C14 C32 C34 -173.0(3) . . . . ?
C15 C14 C32 C34 12.1(4) . . . . ?
C13 C14 C32 C35 -46.7(3) . . . . ?
C15 C14 C32 C35 138.4(3) . . . . ?
C13 C14 C32 C33 69.9(3) . . . . ?
C15 C14 C32 C33 -105.0(3) . . . . ?
C14 C32 C35 C36 -70.2(3) . . . . ?
C34 C32 C35 C36 56.0(3) . . . . ?
C33 C32 C35 C36 172.9(3) . . . . ?
C32 C35 C36 C38 52.0(4) . . . . ?
C32 C35 C36 C39 170.7(3) . . . . ?
C32 C35 C36 C37 -72.5(3) . . . . ?
N5 N4 C40 C41 178.2(3) . . . . ?
Ni2 N4 C40 C41 10.8(5) . . . . ?
N5 N4 C40 C45 -0.7(3) . . . . ?
Ni2 N4 C40 C45 -168.06(19) . . . . ?
N4 C40 C41 C42 -177.5(3) . . . . ?
C45 C40 C41 C42 1.3(4) . . . . ?
C40 C41 C42 C43 -0.5(4) . . . . ?
C41 C42 C43 C44 -1.0(5) . . . . ?
C42 C43 C44 C45 1.7(4) . . . . ?
N5 N6 C45 C40 -0.8(3) . . . . ?
N5 N6 C45 C44 -178.0(3) . . . . ?
N4 C40 C45 N6 1.0(3) . . . . ?
C41 C40 C45 N6 -178.0(3) . . . . ?
N4 C40 C45 C44 178.5(3) . . . . ?
C41 C40 C45 C44 -0.6(4) . . . . ?
C43 C44 C45 N6 176.0(3) . . . . ?
C43 C44 C45 C40 -0.9(4) . . . . ?
Ni1 O3 C46 O4 4.8(4) . . . . ?
Ni1 O3 C46 C47 -175.28(17) . . . . ?
Ni2 O4 C46 O3 -3.8(4) . . . . ?
Ni2 O4 C46 C47 176.24(16) . . . . ?
Ni1 O5 C48 O6 2.2(4) . . . . ?
Ni1 O5 C48 C49 -177.45(18) . . . . ?
Ni2 O6 C48 O5 -0.1(4) . . . . ?
Ni2 O6 C48 C49 179.57(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 994795'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bobo35_0m


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C118 H116 Co4 N16 O13'
_chemical_formula_sum            'C118 H116 Co4 N16 O13'
_chemical_formula_weight         2201.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7828(3)
_cell_length_b                   14.8129(4)
_cell_length_c                   17.4408(5)
_cell_angle_alpha                94.041(2)
_cell_angle_beta                 107.638(2)
_cell_angle_gamma                95.432(2)
_cell_volume                     2872.13(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6987
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8326
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            51512
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_av_sigmaI/netI    0.2098
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.33
_reflns_number_total             14270
_reflns_number_gt                6602
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0885P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14270
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.24824(6) 0.05760(4) 0.48635(4) 0.01615(19) Uani 1 1 d . . .
Co2 Co 0.24632(6) 0.23815(4) 0.43812(4) 0.01460(18) Uani 1 1 d . . .
O1 O 0.1129(3) 0.1349(2) 0.43969(19) 0.0153(7) Uani 1 1 d . . .
O2 O 0.3815(3) 0.1579(2) 0.4881(2) 0.0150(7) Uani 1 1 d . A .
O3 O 0.2529(3) 0.1397(2) 0.59819(19) 0.0171(8) Uani 1 1 d . . .
O4 O 0.2525(3) 0.2797(2) 0.5543(2) 0.0169(8) Uani 1 1 d . . .
O5 O 0.2443(3) 0.0332(2) 0.3599(2) 0.0181(8) Uani 1 1 d . . .
O6 O 0.2367(3) 0.1778(2) 0.3272(2) 0.0179(8) Uani 1 1 d . . .
N1 N 0.0949(3) 0.3076(2) 0.3852(2) 0.0140(9) Uani 1 1 d . . .
N2 N -0.0165(3) 0.2644(3) 0.3499(2) 0.0149(9) Uani 1 1 d . . .
N3 N -0.1059(4) 0.3159(3) 0.3377(3) 0.0197(10) Uani 1 1 d . . .
N7 N 0.1167(4) -0.0548(3) 0.4622(2) 0.0176(9) Uani 1 1 d . A .
N4 N 0.3987(3) 0.3294(3) 0.4447(2) 0.0154(9) Uani 1 1 d . . .
N5 N 0.5067(3) 0.3350(3) 0.5021(2) 0.0146(9) Uani 1 1 d . . .
N6 N 0.5910(3) 0.3972(3) 0.4948(3) 0.0172(9) Uani 1 1 d . . .
N8 N 0.3821(4) -0.0122(3) 0.5556(3) 0.0190(10) Uani 1 1 d . A .
C1 C 0.0193(4) 0.1079(3) 0.3763(3) 0.0157(11) Uani 1 1 d . . .
C2 C -0.0452(4) 0.1680(3) 0.3264(3) 0.0138(10) Uani 1 1 d . . .
C3 C -0.1453(4) 0.1406(3) 0.2597(3) 0.0163(11) Uani 1 1 d . . .
H3B H -0.1834 0.1850 0.2275 0.020 Uiso 1 1 calc R . .
C4 C -0.1909(4) 0.0484(3) 0.2392(3) 0.0167(11) Uani 1 1 d . . .
C5 C -0.1339(4) -0.0123(3) 0.2911(3) 0.0185(11) Uani 1 1 d . . .
H5A H -0.1670 -0.0746 0.2816 0.022 Uiso 1 1 calc R . .
C6 C -0.0299(4) 0.0142(3) 0.3568(3) 0.0157(11) Uani 1 1 d . . .
C7 C 0.0161(4) -0.0579(3) 0.4060(3) 0.0183(12) Uani 1 1 d . . .
H7B H -0.0347 -0.1141 0.3951 0.022 Uiso 1 1 calc R . .
C8 C 0.1373(5) -0.1412(3) 0.4982(3) 0.0239(13) Uani 1 1 d . . .
H8A H 0.1478 -0.1849 0.4583 0.029 Uiso 1 1 d R A .
H8B H 0.0662 -0.1636 0.5104 0.029 Uiso 1 1 d R . .
C9 C 0.2384(8) -0.1378(6) 0.5712(6) 0.029(2) Uani 0.60 1 d P A 1
C9' C 0.2640(10) -0.1646(7) 0.5051(7) 0.009(2) Uiso 0.40 1 d P A 2
C10 C 0.3617(5) -0.1101(3) 0.5643(4) 0.0267(13) Uani 1 1 d . . .
H10A H 0.4213 -0.1239 0.6119 0.032 Uiso 1 1 d R A .
H10B H 0.3707 -0.1450 0.5185 0.032 Uiso 1 1 d R . .
C11 C 0.4826(4) 0.0296(3) 0.6012(3) 0.0189(11) Uani 1 1 d . . .
H11A H 0.5343 -0.0065 0.6356 0.023 Uiso 1 1 calc R A .
C12 C 0.5269(4) 0.1251(3) 0.6067(3) 0.0164(11) Uani 1 1 d . A .
C13 C 0.4758(4) 0.1861(3) 0.5507(3) 0.0133(10) Uani 1 1 d . . .
C14 C 0.5385(4) 0.2747(3) 0.5634(3) 0.0139(11) Uani 1 1 d . A .
C15 C 0.6419(4) 0.3019(3) 0.6284(3) 0.0180(11) Uani 1 1 d . . .
H15A H 0.6798 0.3627 0.6351 0.022 Uiso 1 1 calc R A .
C16 C 0.6909(4) 0.2422(3) 0.6839(3) 0.0168(11) Uani 1 1 d . A .
C17 C 0.6320(4) 0.1539(3) 0.6697(3) 0.0196(12) Uani 1 1 d . . .
H17A H 0.6655 0.1108 0.7052 0.024 Uiso 1 1 calc R A .
C18 C 0.0753(4) 0.3969(3) 0.3960(3) 0.0165(11) Uani 1 1 d . . .
C19 C 0.1559(4) 0.4755(3) 0.4305(3) 0.0176(11) Uani 1 1 d . . .
H19A H 0.2400 0.4734 0.4497 0.021 Uiso 1 1 calc R . .
C20 C 0.1072(5) 0.5559(3) 0.4352(3) 0.0213(12) Uani 1 1 d . . .
H20A H 0.1594 0.6102 0.4590 0.026 Uiso 1 1 calc R . .
C21 C -0.0180(5) 0.5603(3) 0.4058(3) 0.0256(13) Uani 1 1 d . . .
H21A H -0.0475 0.6174 0.4094 0.031 Uiso 1 1 calc R . .
C22 C -0.0963(5) 0.4846(3) 0.3727(3) 0.0229(12) Uani 1 1 d . . .
H22A H -0.1803 0.4876 0.3541 0.028 Uiso 1 1 calc R . .
C23 C -0.0497(4) 0.4010(3) 0.3665(3) 0.0193(11) Uani 1 1 d . . .
C24 C -0.3046(4) 0.0143(3) 0.1688(3) 0.0203(12) Uani 1 1 d . . .
C25 C -0.3430(5) 0.0895(4) 0.1134(3) 0.0307(14) Uani 1 1 d . . .
H25A H -0.3622 0.1407 0.1440 0.046 Uiso 1 1 calc R . .
H25B H -0.4140 0.0652 0.0678 0.046 Uiso 1 1 calc R . .
H25C H -0.2774 0.1107 0.0929 0.046 Uiso 1 1 calc R . .
C26 C -0.4041(5) -0.0105(4) 0.2056(4) 0.0428(17) Uani 1 1 d . . .
H26A H -0.4136 0.0430 0.2386 0.064 Uiso 1 1 calc R . .
H26B H -0.3831 -0.0601 0.2396 0.064 Uiso 1 1 calc R . .
H26C H -0.4796 -0.0302 0.1622 0.064 Uiso 1 1 calc R . .
C27 C -0.2908(6) -0.0728(4) 0.1203(4) 0.0401(16) Uani 1 1 d . . .
H27A H -0.2662 -0.1177 0.1598 0.048 Uiso 1 1 calc R . .
H27B H -0.3722 -0.0970 0.0844 0.048 Uiso 1 1 calc R . .
C28 C -0.2074(7) -0.0753(5) 0.0675(4) 0.060(2) Uani 1 1 d . . .
C29 C -0.0820(7) -0.0274(6) 0.1104(4) 0.068(2) Uani 1 1 d . . .
H29A H -0.0861 0.0373 0.1239 0.102 Uiso 1 1 calc R . .
H29B H -0.0321 -0.0333 0.0748 0.102 Uiso 1 1 calc R . .
H29C H -0.0468 -0.0553 0.1601 0.102 Uiso 1 1 calc R . .
C30 C -0.2616(8) -0.0377(6) -0.0132(4) 0.089(3) Uani 1 1 d . . .
H30A H -0.2627 0.0282 -0.0039 0.133 Uiso 1 1 calc R . .
H30B H -0.3437 -0.0675 -0.0388 0.133 Uiso 1 1 calc R . .
H30C H -0.2131 -0.0496 -0.0488 0.133 Uiso 1 1 calc R . .
C31 C -0.1991(10) -0.1777(6) 0.0501(6) 0.122(5) Uani 1 1 d . . .
H31A H -0.2798 -0.2100 0.0241 0.182 Uiso 1 1 calc R . .
H31B H -0.1621 -0.2028 0.1011 0.182 Uiso 1 1 calc R . .
H31C H -0.1502 -0.1854 0.0142 0.182 Uiso 1 1 calc R . .
C32 C 0.8098(5) 0.2662(3) 0.7539(3) 0.0230(12) Uani 1 1 d . . .
C33 C 0.9022(5) 0.2109(4) 0.7334(4) 0.0365(15) Uani 1 1 d . A .
H33A H 0.8748 0.1456 0.7293 0.055 Uiso 1 1 calc R . .
H33B H 0.9796 0.2253 0.7760 0.055 Uiso 1 1 calc R . .
H33C H 0.9113 0.2262 0.6816 0.055 Uiso 1 1 calc R . .
C34 C 0.8583(5) 0.3668(3) 0.7616(3) 0.0266(13) Uani 1 1 d . A .
H34A H 0.7951 0.4044 0.7639 0.040 Uiso 1 1 calc R . .
H34B H 0.8844 0.3792 0.7146 0.040 Uiso 1 1 calc R . .
H34C H 0.9266 0.3815 0.8111 0.040 Uiso 1 1 calc R . .
C35 C 0.7970(5) 0.2377(4) 0.8347(3) 0.0304(14) Uani 1 1 d . A .
H35A H 0.8794 0.2432 0.8730 0.037 Uiso 1 1 calc R . .
H35B H 0.7669 0.1719 0.8248 0.037 Uiso 1 1 calc R . .
C36 C 0.7202(6) 0.2828(4) 0.8812(4) 0.0382(16) Uani 1 1 d . . .
C37 C 0.7091(7) 0.2200(5) 0.9457(4) 0.055(2) Uani 1 1 d . A .
H37A H 0.6570 0.1638 0.9194 0.082 Uiso 1 1 calc R . .
H37B H 0.6746 0.2511 0.9832 0.082 Uiso 1 1 calc R . .
H37C H 0.7888 0.2051 0.9756 0.082 Uiso 1 1 calc R . .
C38 C 0.7817(7) 0.3770(4) 0.9251(4) 0.052(2) Uani 1 1 d . A .
H38A H 0.7767 0.4214 0.8855 0.079 Uiso 1 1 calc R . .
H38B H 0.8662 0.3728 0.9540 0.079 Uiso 1 1 calc R . .
H38C H 0.7414 0.3968 0.9638 0.079 Uiso 1 1 calc R . .
C39 C 0.5940(6) 0.2912(5) 0.8258(4) 0.0465(18) Uani 1 1 d . A .
H39A H 0.5994 0.3306 0.7839 0.070 Uiso 1 1 calc R . .
H39B H 0.5475 0.3177 0.8578 0.070 Uiso 1 1 calc R . .
H39C H 0.5542 0.2306 0.8003 0.070 Uiso 1 1 calc R . .
C40 C 0.4159(4) 0.3915(3) 0.3945(3) 0.0147(11) Uani 1 1 d . . .
C41 C 0.3389(4) 0.4112(3) 0.3199(3) 0.0183(11) Uani 1 1 d . . .
H41A H 0.2596 0.3810 0.2974 0.022 Uiso 1 1 calc R . .
C42 C 0.3851(5) 0.4763(3) 0.2818(3) 0.0239(12) Uani 1 1 d . . .
H42A H 0.3369 0.4903 0.2306 0.029 Uiso 1 1 calc R . .
C43 C 0.5017(5) 0.5233(3) 0.3157(3) 0.0230(12) Uani 1 1 d . . .
H43A H 0.5281 0.5696 0.2877 0.028 Uiso 1 1 calc R . .
C44 C 0.5782(5) 0.5045(3) 0.3877(3) 0.0217(12) Uani 1 1 d . . .
H44A H 0.6565 0.5366 0.4101 0.026 Uiso 1 1 calc R . .
C45 C 0.5350(4) 0.4349(3) 0.4273(3) 0.0178(11) Uani 1 1 d . . .
C46 C 0.2543(4) 0.2250(3) 0.6073(3) 0.0177(11) Uani 1 1 d . . .
C47 C 0.2563(5) 0.2681(4) 0.6896(3) 0.0301(14) Uani 1 1 d . . .
H47A H 0.2684 0.3346 0.6911 0.045 Uiso 1 1 calc R . .
H47B H 0.3220 0.2480 0.7319 0.045 Uiso 1 1 calc R . .
H47C H 0.1798 0.2493 0.6988 0.045 Uiso 1 1 calc R . .
C48 C 0.2406(4) 0.0927(3) 0.3125(3) 0.0192(11) Uani 1 1 d . . .
C49 C 0.2383(6) 0.0611(4) 0.2273(3) 0.0383(16) Uani 1 1 d . . .
H49A H 0.1928 0.0003 0.2106 0.057 Uiso 1 1 calc R . .
H49B H 0.3206 0.0587 0.2261 0.057 Uiso 1 1 calc R . .
H49C H 0.1999 0.1039 0.1901 0.057 Uiso 1 1 calc R . .
O1S O -0.0447(10) 0.3207(8) 0.1487(6) 0.070(3) Uiso 0.50 1 d P . .
C1S C 0.0171(8) 0.4113(5) 0.1579(5) 0.079(3) Uani 1 1 d . . .
C2S C 0.1269(5) 0.4147(4) 0.1469(3) 0.0270(13) Uani 1 1 d . . .
C3S C 0.1261(8) 0.3328(8) 0.0972(7) 0.122(5) Uani 1 1 d . . .
C4S C 0.0407(9) 0.2661(6) 0.1350(8) 0.149(6) Uani 1 1 d . . .
C5S C -0.2857(16) -0.4317(10) 0.1019(12) 0.217(8) Uani 1 1 d . . .
C6S C -0.3813(18) -0.5302(15) 0.1125(13) 0.250(9) Uiso 1 1 d . . .
C7S C -0.380(2) -0.6310(15) 0.1792(13) 0.250(9) Uiso 1 1 d . . .
C8S C -0.4979(16) -0.6761(12) 0.1384(10) 0.192(7) Uiso 1 1 d . . .
C9S C -0.4305(14) -0.7107(10) 0.2448(9) 0.160(5) Uiso 1 1 d . . .
C10S C -0.5368(13) -0.7654(9) 0.2216(8) 0.147(5) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.048(3) . ?
Co1 O1 2.051(3) . ?
Co1 N8 2.085(4) . ?
Co1 N7 2.090(4) . ?
Co1 O5 2.195(3) . ?
Co1 O3 2.208(3) . ?
Co1 Co2 2.8597(9) . ?
Co2 O6 2.039(3) . ?
Co2 O4 2.054(3) . ?
Co2 O2 2.091(3) . ?
Co2 O1 2.095(3) . ?
Co2 N4 2.111(4) . ?
Co2 N1 2.139(4) . ?
O1 C1 1.310(6) . ?
O2 C13 1.309(5) . ?
O3 C46 1.259(5) . ?
O4 C46 1.267(5) . ?
O5 C48 1.246(6) . ?
O6 C48 1.276(6) . ?
N1 N2 1.345(5) . ?
N1 C18 1.375(6) . ?
N2 N3 1.333(5) . ?
N2 C2 1.437(6) . ?
N3 C23 1.352(6) . ?
N7 C7 1.283(6) . ?
N7 C8 1.474(6) . ?
N4 N5 1.351(5) . ?
N4 C40 1.357(6) . ?
N5 N6 1.331(5) . ?
N5 C14 1.427(6) . ?
N6 C45 1.351(6) . ?
N8 C11 1.280(6) . ?
N8 C10 1.473(6) . ?
C1 C2 1.401(7) . ?
C1 C6 1.427(6) . ?
C2 C3 1.386(6) . ?
C3 C4 1.400(6) . ?
C3 H3B 0.9500 . ?
C4 C5 1.393(7) . ?
C4 C24 1.531(7) . ?
C5 C6 1.401(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.460(7) . ?
C7 H7B 0.9500 . ?
C8 C9 1.450(11) . ?
C8 C9' 1.536(12) . ?
C8 H8A 0.9604 . ?
C8 H8B 0.9598 . ?
C9 C10 1.513(10) . ?
C9' C10 1.424(12) . ?
C9' H10B 1.2096 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9603 . ?
C11 C12 1.448(6) . ?
C11 H11A 0.9500 . ?
C12 C17 1.391(7) . ?
C12 C13 1.415(7) . ?
C13 C14 1.413(6) . ?
C14 C15 1.392(7) . ?
C15 C16 1.388(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(6) . ?
C16 C32 1.546(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.401(6) . ?
C18 C23 1.414(7) . ?
C19 C20 1.378(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.417(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.354(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.412(7) . ?
C22 H22A 0.9500 . ?
C24 C26 1.526(7) . ?
C24 C25 1.537(7) . ?
C24 C27 1.542(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.537(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.518(10) . ?
C28 C30 1.526(10) . ?
C28 C31 1.545(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.527(7) . ?
C32 C33 1.533(7) . ?
C32 C35 1.545(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.551(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C39 1.530(9) . ?
C36 C37 1.537(8) . ?
C36 C38 1.543(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.409(7) . ?
C40 C45 1.414(7) . ?
C41 C42 1.372(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.411(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.370(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.419(6) . ?
C44 H44A 0.9500 . ?
C46 C47 1.523(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.518(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O1S C4S 1.414(15) . ?
O1S C1S 1.439(12) . ?
C1S C2S 1.362(10) . ?
C2S C3S 1.438(10) . ?
C3S C4S 1.651(16) . ?
C5S C6S 1.81(2) . ?
C6S C7S 1.95(3) . ?
C7S C8S 1.43(2) . ?
C7S C9S 1.88(2) . ?
C8S C9S 1.91(2) . ?
C9S C10S 1.358(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 93.95(12) . . ?
O2 Co1 N8 87.37(14) . . ?
O1 Co1 N8 168.75(15) . . ?
O2 Co1 N7 168.26(15) . . ?
O1 Co1 N7 87.61(14) . . ?
N8 Co1 N7 93.37(16) . . ?
O2 Co1 O5 81.51(12) . . ?
O1 Co1 O5 83.82(12) . . ?
N8 Co1 O5 107.42(14) . . ?
N7 Co1 O5 87.10(14) . . ?
O2 Co1 O3 82.00(12) . . ?
O1 Co1 O3 80.30(12) . . ?
N8 Co1 O3 88.84(14) . . ?
N7 Co1 O3 109.72(14) . . ?
O5 Co1 O3 156.18(12) . . ?
O2 Co1 Co2 46.94(9) . . ?
O1 Co1 Co2 47.03(9) . . ?
N8 Co1 Co2 133.42(11) . . ?
N7 Co1 Co2 133.19(12) . . ?
O5 Co1 Co2 78.36(9) . . ?
O3 Co1 Co2 77.82(8) . . ?
O6 Co2 O4 171.54(13) . . ?
O6 Co2 O2 87.68(13) . . ?
O4 Co2 O2 87.31(13) . . ?
O6 Co2 O1 87.12(13) . . ?
O4 Co2 O1 86.20(12) . . ?
O2 Co2 O1 91.43(12) . . ?
O6 Co2 N4 92.91(14) . . ?
O4 Co2 N4 92.96(14) . . ?
O2 Co2 N4 80.26(14) . . ?
O1 Co2 N4 171.67(14) . . ?
O6 Co2 N1 90.88(14) . . ?
O4 Co2 N1 93.40(14) . . ?
O2 Co2 N1 173.95(13) . . ?
O1 Co2 N1 82.63(13) . . ?
N4 Co2 N1 105.70(15) . . ?
O6 Co2 Co1 85.45(9) . . ?
O4 Co2 Co1 86.16(9) . . ?
O2 Co2 Co1 45.68(9) . . ?
O1 Co2 Co1 45.75(9) . . ?
N4 Co2 Co1 125.94(11) . . ?
N1 Co2 Co1 128.34(10) . . ?
C1 O1 Co1 124.5(3) . . ?
C1 O1 Co2 122.2(3) . . ?
Co1 O1 Co2 87.22(12) . . ?
C13 O2 Co1 124.9(3) . . ?
C13 O2 Co2 124.0(3) . . ?
Co1 O2 Co2 87.38(12) . . ?
C46 O3 Co1 126.1(3) . . ?
C46 O4 Co2 123.1(3) . . ?
C48 O5 Co1 125.4(3) . . ?
C48 O6 Co2 123.5(3) . . ?
N2 N1 C18 102.9(4) . . ?
N2 N1 Co2 123.2(3) . . ?
C18 N1 Co2 131.7(3) . . ?
N3 N2 N1 116.5(4) . . ?
N3 N2 C2 118.6(4) . . ?
N1 N2 C2 124.9(4) . . ?
N2 N3 C23 103.8(4) . . ?
C7 N7 C8 114.2(4) . . ?
C7 N7 Co1 121.6(3) . . ?
C8 N7 Co1 123.6(3) . . ?
N5 N4 C40 103.8(4) . . ?
N5 N4 Co2 125.4(3) . . ?
C40 N4 Co2 130.8(3) . . ?
N6 N5 N4 115.6(4) . . ?
N6 N5 C14 119.0(4) . . ?
N4 N5 C14 125.1(4) . . ?
N5 N6 C45 103.7(4) . . ?
C11 N8 C10 115.4(4) . . ?
C11 N8 Co1 121.7(3) . . ?
C10 N8 Co1 122.4(3) . . ?
O1 C1 C2 123.3(4) . . ?
O1 C1 C6 121.5(4) . . ?
C2 C1 C6 115.0(4) . . ?
C3 C2 C1 124.0(4) . . ?
C3 C2 N2 116.5(4) . . ?
C1 C2 N2 119.1(4) . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3B 119.6 . . ?
C4 C3 H3B 119.6 . . ?
C5 C4 C3 116.5(4) . . ?
C5 C4 C24 120.1(4) . . ?
C3 C4 C24 123.2(4) . . ?
C4 C5 C6 123.1(5) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 C7 115.7(4) . . ?
C1 C6 C7 123.6(5) . . ?
N7 C7 C6 128.0(5) . . ?
N7 C7 H7B 116.0 . . ?
C6 C7 H7B 116.0 . . ?
C9 C8 N7 116.7(5) . . ?
C9 C8 C9' 52.4(6) . . ?
N7 C8 C9' 110.7(5) . . ?
C9 C8 H8A 108.1 . . ?
N7 C8 H8A 108.3 . . ?
C9' C8 H8A 60.7 . . ?
C9 C8 H8B 107.9 . . ?
N7 C8 H8B 108.1 . . ?
C9' C8 H8B 141.1 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C10 116.9(7) . . ?
C10 C9' C8 117.1(8) . . ?
C10 C9' H8A 154.4 . . ?
C8 C9' H8A 38.2 . . ?
C10 C9' H10B 41.8 . . ?
C8 C9' H10B 153.2 . . ?
H8A C9' H10B 155.8 . . ?
C9' C10 N8 118.3(6) . . ?
C9' C10 C9 53.3(6) . . ?
N8 C10 C9 112.3(5) . . ?
C9' C10 H10A 132.7 . . ?
N8 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C9' C10 H10B 57.0 . . ?
N8 C10 H10B 109.2 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N8 C11 C12 127.9(5) . . ?
N8 C11 H11A 116.0 . . ?
C12 C11 H11A 116.0 . . ?
C17 C12 C13 120.2(4) . . ?
C17 C12 C11 114.9(4) . . ?
C13 C12 C11 124.8(5) . . ?
O2 C13 C14 123.4(4) . . ?
O2 C13 C12 120.6(4) . . ?
C14 C13 C12 115.8(4) . . ?
C15 C14 C13 122.4(4) . . ?
C15 C14 N5 117.5(4) . . ?
C13 C14 N5 119.5(4) . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 116.2(5) . . ?
C15 C16 C32 124.0(4) . . ?
C17 C16 C32 119.6(4) . . ?
C16 C17 C12 123.8(5) . . ?
C16 C17 H17A 118.1 . . ?
C12 C17 H17A 118.1 . . ?
N1 C18 C19 130.7(4) . . ?
N1 C18 C23 108.1(4) . . ?
C19 C18 C23 121.2(4) . . ?
C20 C19 C18 116.8(5) . . ?
C20 C19 H19A 121.6 . . ?
C18 C19 H19A 121.6 . . ?
C19 C20 C21 122.2(5) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C21 C22 C23 118.1(5) . . ?
C21 C22 H22A 121.0 . . ?
C23 C22 H22A 121.0 . . ?
N3 C23 C22 130.8(5) . . ?
N3 C23 C18 108.8(4) . . ?
C22 C23 C18 120.4(5) . . ?
C26 C24 C4 106.9(4) . . ?
C26 C24 C25 107.9(5) . . ?
C4 C24 C25 111.2(4) . . ?
C26 C24 C27 107.1(5) . . ?
C4 C24 C27 112.2(4) . . ?
C25 C24 C27 111.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 123.8(5) . . ?
C28 C27 H27A 106.4 . . ?
C24 C27 H27A 106.4 . . ?
C28 C27 H27B 106.4 . . ?
C24 C27 H27B 106.4 . . ?
H27A C27 H27B 106.5 . . ?
C29 C28 C30 110.8(7) . . ?
C29 C28 C27 113.0(5) . . ?
C30 C28 C27 111.7(6) . . ?
C29 C28 C31 108.5(7) . . ?
C30 C28 C31 108.2(6) . . ?
C27 C28 C31 104.4(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 107.2(4) . . ?
C34 C32 C35 111.5(4) . . ?
C33 C32 C35 107.3(4) . . ?
C34 C32 C16 111.8(4) . . ?
C33 C32 C16 107.1(4) . . ?
C35 C32 C16 111.6(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 124.4(4) . . ?
C32 C35 H35A 106.2 . . ?
C36 C35 H35A 106.2 . . ?
C32 C35 H35B 106.2 . . ?
C36 C35 H35B 106.2 . . ?
H35A C35 H35B 106.4 . . ?
C39 C36 C37 108.4(5) . . ?
C39 C36 C38 110.1(5) . . ?
C37 C36 C38 107.8(5) . . ?
C39 C36 C35 112.0(5) . . ?
C37 C36 C35 106.5(5) . . ?
C38 C36 C35 111.8(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 130.3(4) . . ?
N4 C40 C45 107.6(4) . . ?
C41 C40 C45 122.0(4) . . ?
C42 C41 C40 116.2(5) . . ?
C42 C41 H41A 121.9 . . ?
C40 C41 H41A 121.9 . . ?
C41 C42 C43 122.4(5) . . ?
C41 C42 H42A 118.8 . . ?
C43 C42 H42A 118.8 . . ?
C44 C43 C42 122.2(5) . . ?
C44 C43 H43A 118.9 . . ?
C42 C43 H43A 118.9 . . ?
C43 C44 C45 116.9(5) . . ?
C43 C44 H44A 121.5 . . ?
C45 C44 H44A 121.5 . . ?
N6 C45 C40 109.2(4) . . ?
N6 C45 C44 130.6(5) . . ?
C40 C45 C44 120.2(5) . . ?
O3 C46 O4 126.8(5) . . ?
O3 C46 C47 117.6(4) . . ?
O4 C46 C47 115.6(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 O6 127.2(5) . . ?
O5 C48 C49 116.9(5) . . ?
O6 C48 C49 115.9(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C4S O1S C1S 102.2(8) . . ?
C2S C1S O1S 114.3(8) . . ?
C1S C2S C3S 106.9(6) . . ?
C2S C3S C4S 96.2(7) . . ?
O1S C4S C3S 105.1(7) . . ?
C5S C6S C7S 141.0(16) . . ?
C8S C7S C9S 69.1(13) . . ?
C8S C7S C6S 98.8(16) . . ?
C9S C7S C6S 158.8(15) . . ?
C7S C8S C9S 66.6(12) . . ?
C10S C9S C7S 124.5(14) . . ?
C10S C9S C8S 80.2(11) . . ?
C7S C9S C8S 44.3(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 Co2 O6 91.19(15) . . . . ?
O1 Co1 Co2 O6 -90.40(15) . . . . ?
N8 Co1 Co2 O6 105.04(18) . . . . ?
N7 Co1 Co2 O6 -72.70(18) . . . . ?
O5 Co1 Co2 O6 1.98(12) . . . . ?
O3 Co1 Co2 O6 -178.42(13) . . . . ?
O2 Co1 Co2 O4 -89.98(15) . . . . ?
O1 Co1 Co2 O4 88.42(15) . . . . ?
N8 Co1 Co2 O4 -76.14(18) . . . . ?
N7 Co1 Co2 O4 106.13(18) . . . . ?
O5 Co1 Co2 O4 -179.19(12) . . . . ?
O3 Co1 Co2 O4 0.41(12) . . . . ?
O1 Co1 Co2 O2 178.40(18) . . . . ?
N8 Co1 Co2 O2 13.8(2) . . . . ?
N7 Co1 Co2 O2 -163.9(2) . . . . ?
O5 Co1 Co2 O2 -89.21(15) . . . . ?
O3 Co1 Co2 O2 90.39(15) . . . . ?
O2 Co1 Co2 O1 -178.40(18) . . . . ?
N8 Co1 Co2 O1 -164.6(2) . . . . ?
N7 Co1 Co2 O1 17.71(19) . . . . ?
O5 Co1 Co2 O1 92.38(15) . . . . ?
O3 Co1 Co2 O1 -88.01(15) . . . . ?
O2 Co1 Co2 N4 0.89(18) . . . . ?
O1 Co1 Co2 N4 179.30(18) . . . . ?
N8 Co1 Co2 N4 14.7(2) . . . . ?
N7 Co1 Co2 N4 -163.0(2) . . . . ?
O5 Co1 Co2 N4 -88.32(16) . . . . ?
O3 Co1 Co2 N4 91.29(16) . . . . ?
O2 Co1 Co2 N1 178.72(18) . . . . ?
O1 Co1 Co2 N1 -2.88(18) . . . . ?
N8 Co1 Co2 N1 -167.4(2) . . . . ?
N7 Co1 Co2 N1 14.8(2) . . . . ?
O5 Co1 Co2 N1 89.51(16) . . . . ?
O3 Co1 Co2 N1 -90.89(16) . . . . ?
O2 Co1 O1 C1 129.0(3) . . . . ?
N8 Co1 O1 C1 -134.6(7) . . . . ?
N7 Co1 O1 C1 -39.4(4) . . . . ?
O5 Co1 O1 C1 48.0(3) . . . . ?
O3 Co1 O1 C1 -149.8(4) . . . . ?
Co2 Co1 O1 C1 127.8(4) . . . . ?
O2 Co1 O1 Co2 1.17(13) . . . . ?
N8 Co1 O1 Co2 97.5(7) . . . . ?
N7 Co1 O1 Co2 -167.18(13) . . . . ?
O5 Co1 O1 Co2 -79.84(12) . . . . ?
O3 Co1 O1 Co2 82.35(12) . . . . ?
O6 Co2 O1 C1 -43.2(3) . . . . ?
O4 Co2 O1 C1 141.9(3) . . . . ?
O2 Co2 O1 C1 -130.8(3) . . . . ?
N4 Co2 O1 C1 -133.6(9) . . . . ?
N1 Co2 O1 C1 48.0(3) . . . . ?
Co1 Co2 O1 C1 -129.7(4) . . . . ?
O6 Co2 O1 Co1 86.46(13) . . . . ?
O4 Co2 O1 Co1 -88.35(12) . . . . ?
O2 Co2 O1 Co1 -1.14(13) . . . . ?
N4 Co2 O1 Co1 -3.9(10) . . . . ?
N1 Co2 O1 Co1 177.72(14) . . . . ?
O1 Co1 O2 C13 129.5(3) . . . . ?
N8 Co1 O2 C13 -39.3(3) . . . . ?
N7 Co1 O2 C13 -133.2(7) . . . . ?
O5 Co1 O2 C13 -147.4(3) . . . . ?
O3 Co1 O2 C13 49.9(3) . . . . ?
Co2 Co1 O2 C13 130.7(4) . . . . ?
O1 Co1 O2 Co2 -1.17(13) . . . . ?
N8 Co1 O2 Co2 -169.98(14) . . . . ?
N7 Co1 O2 Co2 96.1(7) . . . . ?
O5 Co1 O2 Co2 81.97(12) . . . . ?
O3 Co1 O2 Co2 -80.78(12) . . . . ?
O6 Co2 O2 C13 142.7(3) . . . . ?
O4 Co2 O2 C13 -44.1(3) . . . . ?
O1 Co2 O2 C13 -130.2(3) . . . . ?
N4 Co2 O2 C13 49.4(3) . . . . ?
N1 Co2 O2 C13 -140.9(12) . . . . ?
Co1 Co2 O2 C13 -131.4(4) . . . . ?
O6 Co2 O2 Co1 -85.91(13) . . . . ?
O4 Co2 O2 Co1 87.27(12) . . . . ?
O1 Co2 O2 Co1 1.14(13) . . . . ?
N4 Co2 O2 Co1 -179.27(15) . . . . ?
N1 Co2 O2 Co1 -9.6(14) . . . . ?
O2 Co1 O3 C46 46.9(4) . . . . ?
O1 Co1 O3 C46 -48.5(4) . . . . ?
N8 Co1 O3 C46 134.4(4) . . . . ?
N7 Co1 O3 C46 -132.4(4) . . . . ?
O5 Co1 O3 C46 0.4(6) . . . . ?
Co2 Co1 O3 C46 -0.6(3) . . . . ?
O6 Co2 O4 C46 7.5(11) . . . . ?
O2 Co2 O4 C46 -46.2(4) . . . . ?
O1 Co2 O4 C46 45.4(4) . . . . ?
N4 Co2 O4 C46 -126.3(4) . . . . ?
N1 Co2 O4 C46 127.8(4) . . . . ?
Co1 Co2 O4 C46 -0.4(3) . . . . ?
O2 Co1 O5 C48 -48.9(4) . . . . ?
O1 Co1 O5 C48 46.0(4) . . . . ?
N8 Co1 O5 C48 -133.5(4) . . . . ?
N7 Co1 O5 C48 133.9(4) . . . . ?
O3 Co1 O5 C48 -2.3(6) . . . . ?
Co2 Co1 O5 C48 -1.3(4) . . . . ?
O4 Co2 O6 C48 -11.7(11) . . . . ?
O2 Co2 O6 C48 42.1(4) . . . . ?
O1 Co2 O6 C48 -49.5(4) . . . . ?
N4 Co2 O6 C48 122.2(4) . . . . ?
N1 Co2 O6 C48 -132.1(4) . . . . ?
Co1 Co2 O6 C48 -3.7(4) . . . . ?
O6 Co2 N1 N2 66.8(3) . . . . ?
O4 Co2 N1 N2 -105.9(3) . . . . ?
O2 Co2 N1 N2 -9.3(15) . . . . ?
O1 Co2 N1 N2 -20.1(3) . . . . ?
N4 Co2 N1 N2 160.1(3) . . . . ?
Co1 Co2 N1 N2 -18.1(4) . . . . ?
O6 Co2 N1 C18 -133.2(4) . . . . ?
O4 Co2 N1 C18 54.1(4) . . . . ?
O2 Co2 N1 C18 150.6(12) . . . . ?
O1 Co2 N1 C18 139.8(4) . . . . ?
N4 Co2 N1 C18 -40.0(4) . . . . ?
Co1 Co2 N1 C18 141.9(4) . . . . ?
C18 N1 N2 N3 -0.9(5) . . . . ?
Co2 N1 N2 N3 163.9(3) . . . . ?
C18 N1 N2 C2 -179.5(4) . . . . ?
Co2 N1 N2 C2 -14.7(6) . . . . ?
N1 N2 N3 C23 0.7(5) . . . . ?
C2 N2 N3 C23 179.4(4) . . . . ?
O2 Co1 N7 C7 -71.7(9) . . . . ?
O1 Co1 N7 C7 26.2(4) . . . . ?
N8 Co1 N7 C7 -165.0(4) . . . . ?
O5 Co1 N7 C7 -57.7(4) . . . . ?
O3 Co1 N7 C7 105.0(4) . . . . ?
Co2 Co1 N7 C7 13.4(5) . . . . ?
O2 Co1 N7 C8 98.6(8) . . . . ?
O1 Co1 N7 C8 -163.5(4) . . . . ?
N8 Co1 N7 C8 5.3(4) . . . . ?
O5 Co1 N7 C8 112.6(4) . . . . ?
O3 Co1 N7 C8 -84.7(4) . . . . ?
Co2 Co1 N7 C8 -176.4(3) . . . . ?
O6 Co2 N4 N5 -119.7(4) . . . . ?
O4 Co2 N4 N5 54.2(4) . . . . ?
O2 Co2 N4 N5 -32.5(3) . . . . ?
O1 Co2 N4 N5 -29.7(12) . . . . ?
N1 Co2 N4 N5 148.6(3) . . . . ?
Co1 Co2 N4 N5 -33.2(4) . . . . ?
O6 Co2 N4 C40 57.4(4) . . . . ?
O4 Co2 N4 C40 -128.7(4) . . . . ?
O2 Co2 N4 C40 144.5(4) . . . . ?
O1 Co2 N4 C40 147.4(8) . . . . ?
N1 Co2 N4 C40 -34.3(4) . . . . ?
Co1 Co2 N4 C40 143.9(4) . . . . ?
C40 N4 N5 N6 2.0(5) . . . . ?
Co2 N4 N5 N6 179.7(3) . . . . ?
C40 N4 N5 C14 -171.7(4) . . . . ?
Co2 N4 N5 C14 6.0(6) . . . . ?
N4 N5 N6 C45 -0.5(5) . . . . ?
C14 N5 N6 C45 173.6(4) . . . . ?
O2 Co1 N8 C11 25.8(4) . . . . ?
O1 Co1 N8 C11 -71.3(9) . . . . ?
N7 Co1 N8 C11 -166.0(4) . . . . ?
O5 Co1 N8 C11 106.0(4) . . . . ?
O3 Co1 N8 C11 -56.3(4) . . . . ?
Co2 Co1 N8 C11 15.7(5) . . . . ?
O2 Co1 N8 C10 -163.1(4) . . . . ?
O1 Co1 N8 C10 99.9(8) . . . . ?
N7 Co1 N8 C10 5.1(4) . . . . ?
O5 Co1 N8 C10 -82.9(4) . . . . ?
O3 Co1 N8 C10 114.8(4) . . . . ?
Co2 Co1 N8 C10 -173.2(3) . . . . ?
Co1 O1 C1 C2 -153.8(4) . . . . ?
Co2 O1 C1 C2 -42.5(6) . . . . ?
Co1 O1 C1 C6 31.1(6) . . . . ?
Co2 O1 C1 C6 142.4(4) . . . . ?
O1 C1 C2 C3 -179.2(4) . . . . ?
C6 C1 C2 C3 -3.8(7) . . . . ?
O1 C1 C2 N2 -6.9(7) . . . . ?
C6 C1 C2 N2 168.5(4) . . . . ?
N3 N2 C2 C3 32.2(6) . . . . ?
N1 N2 C2 C3 -149.2(4) . . . . ?
N3 N2 C2 C1 -140.6(4) . . . . ?
N1 N2 C2 C1 37.9(7) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
N2 C2 C3 C4 -170.6(4) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C2 C3 C4 C24 176.9(4) . . . . ?
C3 C4 C5 C6 -5.5(7) . . . . ?
C24 C4 C5 C6 -179.8(4) . . . . ?
C4 C5 C6 C1 3.6(7) . . . . ?
C4 C5 C6 C7 178.5(4) . . . . ?
O1 C1 C6 C5 176.6(4) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
O1 C1 C6 C7 2.1(7) . . . . ?
C2 C1 C6 C7 -173.4(4) . . . . ?
C8 N7 C7 C6 -178.0(5) . . . . ?
Co1 N7 C7 C6 -6.8(7) . . . . ?
C5 C6 C7 N7 170.2(5) . . . . ?
C1 C6 C7 N7 -15.1(8) . . . . ?
C7 N7 C8 C9 -169.3(6) . . . . ?
Co1 N7 C8 C9 19.7(7) . . . . ?
C7 N7 C8 C9' 133.3(6) . . . . ?
Co1 N7 C8 C9' -37.6(7) . . . . ?
N7 C8 C9 C10 -62.1(8) . . . . ?
C9' C8 C9 C10 34.4(7) . . . . ?
C9 C8 C9' C10 -36.9(7) . . . . ?
N7 C8 C9' C10 71.4(9) . . . . ?
C8 C9' C10 N8 -63.2(10) . . . . ?
C8 C9' C10 C9 34.7(7) . . . . ?
C11 N8 C10 C9' -167.7(6) . . . . ?
Co1 N8 C10 C9' 20.7(8) . . . . ?
C11 N8 C10 C9 133.1(6) . . . . ?
Co1 N8 C10 C9 -38.5(7) . . . . ?
C8 C9 C10 C9' -37.0(7) . . . . ?
C8 C9 C10 N8 72.4(8) . . . . ?
C10 N8 C11 C12 -179.3(5) . . . . ?
Co1 N8 C11 C12 -7.6(7) . . . . ?
N8 C11 C12 C17 171.3(5) . . . . ?
N8 C11 C12 C13 -13.0(8) . . . . ?
Co1 O2 C13 C14 -153.3(3) . . . . ?
Co2 O2 C13 C14 -39.4(6) . . . . ?
Co1 O2 C13 C12 32.2(6) . . . . ?
Co2 O2 C13 C12 146.1(3) . . . . ?
C17 C12 C13 O2 175.4(4) . . . . ?
C11 C12 C13 O2 0.0(7) . . . . ?
C17 C12 C13 C14 0.5(7) . . . . ?
C11 C12 C13 C14 -174.9(4) . . . . ?
O2 C13 C14 C15 -177.0(4) . . . . ?
C12 C13 C14 C15 -2.2(7) . . . . ?
O2 C13 C14 N5 -6.4(7) . . . . ?
C12 C13 C14 N5 168.4(4) . . . . ?
N6 N5 C14 C15 21.2(6) . . . . ?
N4 N5 C14 C15 -165.3(4) . . . . ?
N6 N5 C14 C13 -149.9(4) . . . . ?
N4 N5 C14 C13 23.7(6) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
N5 C14 C15 C16 -169.3(4) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C14 C15 C16 C32 175.7(4) . . . . ?
C15 C16 C17 C12 -2.8(7) . . . . ?
C32 C16 C17 C12 -177.8(5) . . . . ?
C13 C12 C17 C16 2.1(7) . . . . ?
C11 C12 C17 C16 178.0(4) . . . . ?
N2 N1 C18 C19 179.5(5) . . . . ?
Co2 N1 C18 C19 16.6(8) . . . . ?
N2 N1 C18 C23 0.7(5) . . . . ?
Co2 N1 C18 C23 -162.2(3) . . . . ?
N1 C18 C19 C20 -177.7(5) . . . . ?
C23 C18 C19 C20 1.0(7) . . . . ?
C18 C19 C20 C21 -0.9(7) . . . . ?
C19 C20 C21 C22 1.2(8) . . . . ?
C20 C21 C22 C23 -1.4(8) . . . . ?
N2 N3 C23 C22 -177.8(5) . . . . ?
N2 N3 C23 C18 -0.2(5) . . . . ?
C21 C22 C23 N3 178.9(5) . . . . ?
C21 C22 C23 C18 1.5(8) . . . . ?
N1 C18 C23 N3 -0.3(6) . . . . ?
C19 C18 C23 N3 -179.2(4) . . . . ?
N1 C18 C23 C22 177.6(4) . . . . ?
C19 C18 C23 C22 -1.3(7) . . . . ?
C5 C4 C24 C26 69.7(6) . . . . ?
C3 C4 C24 C26 -104.3(5) . . . . ?
C5 C4 C24 C25 -172.8(5) . . . . ?
C3 C4 C24 C25 13.3(7) . . . . ?
C5 C4 C24 C27 -47.5(6) . . . . ?
C3 C4 C24 C27 138.6(5) . . . . ?
C26 C24 C27 C28 174.4(6) . . . . ?
C4 C24 C27 C28 -68.6(7) . . . . ?
C25 C24 C27 C28 56.7(7) . . . . ?
C24 C27 C28 C29 48.2(9) . . . . ?
C24 C27 C28 C30 -77.6(8) . . . . ?
C24 C27 C28 C31 165.8(6) . . . . ?
C15 C16 C32 C34 7.5(7) . . . . ?
C17 C16 C32 C34 -178.0(4) . . . . ?
C15 C16 C32 C33 -109.7(5) . . . . ?
C17 C16 C32 C33 64.8(6) . . . . ?
C15 C16 C32 C35 133.1(5) . . . . ?
C17 C16 C32 C35 -52.4(6) . . . . ?
C34 C32 C35 C36 57.6(7) . . . . ?
C33 C32 C35 C36 174.8(5) . . . . ?
C16 C32 C35 C36 -68.2(7) . . . . ?
C32 C35 C36 C39 48.6(7) . . . . ?
C32 C35 C36 C37 167.0(5) . . . . ?
C32 C35 C36 C38 -75.5(7) . . . . ?
N5 N4 C40 C41 173.9(5) . . . . ?
Co2 N4 C40 C41 -3.7(7) . . . . ?
N5 N4 C40 C45 -2.5(5) . . . . ?
Co2 N4 C40 C45 179.9(3) . . . . ?
N4 C40 C41 C42 -177.4(5) . . . . ?
C45 C40 C41 C42 -1.4(7) . . . . ?
C40 C41 C42 C43 -1.8(7) . . . . ?
C41 C42 C43 C44 2.5(8) . . . . ?
C42 C43 C44 C45 0.0(7) . . . . ?
N5 N6 C45 C40 -1.1(5) . . . . ?
N5 N6 C45 C44 -179.3(5) . . . . ?
N4 C40 C45 N6 2.4(5) . . . . ?
C41 C40 C45 N6 -174.4(4) . . . . ?
N4 C40 C45 C44 -179.3(4) . . . . ?
C41 C40 C45 C44 4.0(7) . . . . ?
C43 C44 C45 N6 174.8(5) . . . . ?
C43 C44 C45 C40 -3.2(7) . . . . ?
Co1 O3 C46 O4 0.5(7) . . . . ?
Co1 O3 C46 C47 179.4(3) . . . . ?
Co2 O4 C46 O3 0.1(7) . . . . ?
Co2 O4 C46 C47 -178.8(3) . . . . ?
Co1 O5 C48 O6 -1.0(7) . . . . ?
Co1 O5 C48 C49 -179.9(3) . . . . ?
Co2 O6 C48 O5 4.0(7) . . . . ?
Co2 O6 C48 C49 -177.1(3) . . . . ?
C4S O1S C1S C2S 3.0(12) . . . . ?
O1S C1S C2S C3S 23.9(11) . . . . ?
C1S C2S C3S C4S -34.9(9) . . . . ?
C1S O1S C4S C3S -24.9(11) . . . . ?
C2S C3S C4S O1S 37.6(10) . . . . ?
C5S C6S C7S C8S -178.1(19) . . . . ?
C5S C6S C7S C9S 129(4) . . . . ?
C6S C7S C8S C9S -162.0(14) . . . . ?
C8S C7S C9S C10S 2.5(19) . . . . ?
C6S C7S C9S C10S 60(5) . . . . ?
C6S C7S C9S C8S 58(4) . . . . ?
C7S C8S C9S C10S -177.9(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.120
_database_code_depnum_ccdc_archive 'CCDC 994796'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_harry14_0m


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H60 N8 O6 Zn2, C H2 Cl2'
_chemical_formula_sum            'C50 H62 Cl2 N8 O6 Zn2'
_chemical_formula_weight         1072.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4923(2)
_cell_length_b                   13.5958(2)
_cell_length_c                   15.0327(2)
_cell_angle_alpha                108.1070(10)
_cell_angle_beta                 104.8200(10)
_cell_angle_gamma                90.8680(10)
_cell_volume                     2520.35(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            44579
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         28.29
_reflns_number_total             12470
_reflns_number_gt                10078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0496P)²+2.4424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12470
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.229041(18) 0.548614(19) 0.397041(16) 0.01420(7) Uani 1 1 d . . .
Zn2 Zn 0.274400(18) 0.40563(2) 0.198330(17) 0.01587(7) Uani 1 1 d . . .
O1 O 0.15966(11) 0.44669(11) 0.26397(10) 0.0152(3) Uani 1 1 d . . .
O2 O 0.34568(11) 0.52645(12) 0.31692(10) 0.0184(3) Uani 1 1 d . . .
O3 O 0.16703(12) 0.67438(12) 0.38080(11) 0.0192(3) Uani 1 1 d . . .
O4 O 0.11550(16) 0.70739(15) 0.51583(14) 0.0351(4) Uani 1 1 d . . .
O5 O 0.26378(14) 0.25392(14) 0.16683(12) 0.0286(4) Uani 1 1 d . . .
O6 O 0.3450(4) 0.2961(3) 0.3210(3) 0.0678(14) Uani 0.70 1 d P . .
O6' O 0.4025(10) 0.2899(8) 0.2806(8) 0.083(4) Uani 0.30 1 d P . .
N1 N 0.15407(13) 0.39863(14) 0.07033(12) 0.0144(3) Uani 1 1 d . . .
N2 N 0.05712(13) 0.36443(13) 0.06278(12) 0.0128(3) Uani 1 1 d . . .
N3 N -0.01252(13) 0.35693(14) -0.01988(12) 0.0155(4) Uani 1 1 d . . .
N4 N 0.39960(14) 0.42531(15) 0.14554(13) 0.0193(4) Uani 1 1 d . . .
N5 N 0.47970(13) 0.49860(14) 0.18559(12) 0.0149(3) Uani 1 1 d . . .
N6 N 0.55555(14) 0.48342(15) 0.14296(14) 0.0210(4) Uani 1 1 d . . .
N7 N 0.14754(14) 0.46607(14) 0.45505(12) 0.0153(3) Uani 1 1 d . . .
N8 N 0.35296(14) 0.60702(14) 0.51638(12) 0.0170(4) Uani 1 1 d . . .
C1 C 0.07725(15) 0.37970(16) 0.23478(14) 0.0137(4) Uani 1 1 d . . .
C2 C 0.02582(15) 0.33353(16) 0.13528(14) 0.0135(4) Uani 1 1 d . . .
C3 C -0.05961(15) 0.26055(16) 0.10246(15) 0.0146(4) Uani 1 1 d . . .
H3B H -0.0910 0.2325 0.0360 0.018 Uiso 1 1 calc R . .
C4 C -0.09922(15) 0.22849(16) 0.16686(15) 0.0153(4) Uani 1 1 d . . .
C5 C -0.05166(16) 0.27588(17) 0.26571(15) 0.0160(4) Uani 1 1 d . . .
H5A H -0.0781 0.2575 0.3104 0.019 Uiso 1 1 calc R . .
C6 C 0.03429(16) 0.35006(16) 0.30077(15) 0.0148(4) Uani 1 1 d . . .
C7 C 0.07451(16) 0.39337(16) 0.40615(15) 0.0153(4) Uani 1 1 d . . .
H7A H 0.0434 0.3647 0.4422 0.018 Uiso 1 1 calc R . .
C8 C 0.16913(17) 0.49788(18) 0.56192(15) 0.0183(4) Uani 1 1 d . . .
H8A H 0.1388 0.4438 0.5793 0.022 Uiso 1 1 calc R . .
H8B H 0.1370 0.5608 0.5845 0.022 Uiso 1 1 calc R . .
C9 C 0.28437(17) 0.51758(18) 0.61292(15) 0.0197(4) Uani 1 1 d . . .
H9A H 0.2945 0.5204 0.6799 0.024 Uiso 1 1 calc R . .
H9B H 0.3179 0.4592 0.5818 0.024 Uiso 1 1 calc R . .
C10 C 0.33639(18) 0.61696(19) 0.61216(15) 0.0225(5) Uani 1 1 d . . .
H10A H 0.2941 0.6732 0.6290 0.027 Uiso 1 1 calc R . .
H10B H 0.4023 0.6347 0.6612 0.027 Uiso 1 1 calc R . .
C11 C 0.43798(17) 0.65109(17) 0.51802(15) 0.0184(4) Uani 1 1 d . . .
H11A H 0.4819 0.6854 0.5794 0.022 Uiso 1 1 calc R . .
C12 C 0.47472(16) 0.65430(17) 0.43590(15) 0.0162(4) Uani 1 1 d . . .
C13 C 0.56120(16) 0.72500(16) 0.45864(15) 0.0169(4) Uani 1 1 d . . .
H13A H 0.5867 0.7690 0.5225 0.020 Uiso 1 1 calc R . .
C14 C 0.61074(16) 0.73235(16) 0.39000(16) 0.0168(4) Uani 1 1 d . . .
C15 C 0.57656(16) 0.65761(16) 0.29849(15) 0.0163(4) Uani 1 1 d . . .
H15A H 0.6100 0.6573 0.2514 0.020 Uiso 1 1 calc R . .
C16 C 0.49331(15) 0.58261(16) 0.27487(14) 0.0147(4) Uani 1 1 d . . .
C17 C 0.43275(15) 0.58407(16) 0.33975(15) 0.0152(4) Uani 1 1 d . . .
C18 C 0.14588(16) 0.41455(16) -0.01585(15) 0.0150(4) Uani 1 1 d . . .
C19 C 0.22039(17) 0.45062(18) -0.05279(15) 0.0190(4) Uani 1 1 d . . .
H19A H 0.2891 0.4680 -0.0169 0.023 Uiso 1 1 calc R . .
C20 C 0.18615(17) 0.45869(18) -0.14446(16) 0.0210(5) Uani 1 1 d . . .
H20A H 0.2332 0.4822 -0.1709 0.025 Uiso 1 1 calc R . .
C21 C 0.08139(17) 0.43236(18) -0.19995(16) 0.0194(4) Uani 1 1 d . . .
H21A H 0.0620 0.4392 -0.2615 0.023 Uiso 1 1 calc R . .
C22 C 0.00846(16) 0.39734(17) -0.16571(15) 0.0175(4) Uani 1 1 d . . .
H22A H -0.0600 0.3802 -0.2024 0.021 Uiso 1 1 calc R . .
C23 C 0.04212(15) 0.38838(16) -0.07156(14) 0.0143(4) Uani 1 1 d . . .
C24 C -0.19035(16) 0.14482(17) 0.13208(15) 0.0179(4) Uani 1 1 d . . .
C25 C -0.27767(18) 0.1943(2) 0.17463(18) 0.0252(5) Uani 1 1 d . . .
H25A H -0.2949 0.2539 0.1548 0.038 Uiso 1 1 calc R . .
H25B H -0.2550 0.2153 0.2444 0.038 Uiso 1 1 calc R . .
H25C H -0.3373 0.1443 0.1512 0.038 Uiso 1 1 calc R . .
C26 C -0.23446(18) 0.1076(2) 0.02075(16) 0.0246(5) Uani 1 1 d . . .
H26A H -0.1813 0.0808 -0.0092 0.037 Uiso 1 1 calc R . .
H26B H -0.2595 0.1650 0.0003 0.037 Uiso 1 1 calc R . .
H26C H -0.2900 0.0539 0.0017 0.037 Uiso 1 1 calc R . .
C27 C -0.16405(17) 0.05336(17) 0.17216(16) 0.0194(4) Uani 1 1 d . . .
H27A H -0.2272 0.0071 0.1501 0.023 Uiso 1 1 calc R . .
H27B H -0.1496 0.0826 0.2423 0.023 Uiso 1 1 calc R . .
C28 C -0.07728(19) -0.01693(18) 0.15243(17) 0.0236(5) Uani 1 1 d . . .
C29 C 0.02985(19) 0.0427(2) 0.1931(2) 0.0327(6) Uani 1 1 d . . .
H29A H 0.0808 -0.0052 0.1845 0.049 Uiso 1 1 calc R . .
H29B H 0.0412 0.0799 0.2612 0.049 Uiso 1 1 calc R . .
H29C H 0.0350 0.0912 0.1593 0.049 Uiso 1 1 calc R . .
C30 C -0.0812(2) -0.0969(2) 0.2045(2) 0.0397(7) Uani 1 1 d . . .
H30A H -0.0273 -0.1413 0.1962 0.059 Uiso 1 1 calc R . .
H30B H -0.1468 -0.1381 0.1773 0.059 Uiso 1 1 calc R . .
H30C H -0.0719 -0.0614 0.2726 0.059 Uiso 1 1 calc R . .
C31 C -0.0938(2) -0.0777(2) 0.0443(2) 0.0376(6) Uani 1 1 d . . .
H31A H -0.0470 -0.1303 0.0376 0.056 Uiso 1 1 calc R . .
H31B H -0.0813 -0.0310 0.0110 0.056 Uiso 1 1 calc R . .
H31C H -0.1634 -0.1099 0.0167 0.056 Uiso 1 1 calc R . .
C32 C 0.70677(19) 0.81163(18) 0.42015(17) 0.0243(5) Uani 1 1 d . . .
C33 C 0.7856(2) 0.7913(2) 0.5083(2) 0.0382(7) Uani 1 1 d . . .
H33A H 0.8502 0.8320 0.5234 0.057 Uiso 1 1 calc R . .
H33B H 0.7960 0.7189 0.4913 0.057 Uiso 1 1 calc R . .
H33C H 0.7588 0.8108 0.5640 0.057 Uiso 1 1 calc R . .
C34 C 0.76211(18) 0.79034(19) 0.34074(19) 0.0269(5) Uani 1 1 d . . .
H34A H 0.7147 0.7904 0.2810 0.040 Uiso 1 1 calc R . .
H34B H 0.7883 0.7237 0.3317 0.040 Uiso 1 1 calc R . .
H34C H 0.8182 0.8434 0.3594 0.040 Uiso 1 1 calc R . .
C35 C 0.6871(2) 0.92627(19) 0.46053(18) 0.0271(5) Uani 1 1 d . . .
H35A H 0.7534 0.9648 0.4987 0.033 Uiso 1 1 calc R . .
H35B H 0.6464 0.9293 0.5058 0.033 Uiso 1 1 calc R . .
C36 C 0.63403(19) 0.9883(2) 0.39340(17) 0.0265(5) Uani 1 1 d . . .
C37 C 0.7026(2) 1.0187(2) 0.3394(2) 0.0389(7) Uani 1 1 d . . .
H37A H 0.6722 1.0694 0.3114 0.058 Uiso 1 1 calc R . .
H37B H 0.7105 0.9583 0.2886 0.058 Uiso 1 1 calc R . .
H37C H 0.7690 1.0478 0.3837 0.058 Uiso 1 1 calc R . .
C38 C 0.5332(2) 0.9259(2) 0.3217(2) 0.0339(6) Uani 1 1 d . . .
H38A H 0.4993 0.9661 0.2826 0.051 Uiso 1 1 calc R . .
H38B H 0.4887 0.9107 0.3575 0.051 Uiso 1 1 calc R . .
H38C H 0.5487 0.8620 0.2803 0.051 Uiso 1 1 calc R . .
C39 C 0.6072(2) 1.0879(2) 0.4609(2) 0.0385(7) Uani 1 1 d . . .
H39A H 0.5760 1.1306 0.4234 0.058 Uiso 1 1 calc R . .
H39B H 0.6688 1.1253 0.5087 0.058 Uiso 1 1 calc R . .
H39C H 0.5598 1.0702 0.4929 0.058 Uiso 1 1 calc R . .
C40 C 0.42594(16) 0.35582(18) 0.07046(15) 0.0185(4) Uani 1 1 d . . .
C41 C 0.37322(19) 0.2615(2) 0.00271(18) 0.0283(5) Uani 1 1 d . . .
H41A H 0.3088 0.2368 0.0033 0.034 Uiso 1 1 calc R . .
C42 C 0.42198(19) 0.2079(2) -0.06413(17) 0.0276(5) Uani 1 1 d . . .
H42A H 0.3897 0.1451 -0.1101 0.033 Uiso 1 1 calc R . .
C43 C 0.52021(18) 0.2451(2) -0.06572(17) 0.0258(5) Uani 1 1 d . . .
H43A H 0.5504 0.2059 -0.1126 0.031 Uiso 1 1 calc R . .
C44 C 0.57137(18) 0.3363(2) -0.00068(17) 0.0262(5) Uani 1 1 d . . .
H44A H 0.6358 0.3603 -0.0018 0.031 Uiso 1 1 calc R . .
C45 C 0.52217(16) 0.39292(17) 0.06862(15) 0.0183(4) Uani 1 1 d . . .
C46 C 0.12036(17) 0.72682(17) 0.44273(16) 0.0201(4) Uani 1 1 d . . .
C47 C 0.0688(2) 0.8161(2) 0.4177(2) 0.0302(6) Uani 1 1 d . . .
H47A H 0.0446 0.8569 0.4712 0.045 Uiso 1 1 calc R . .
H47B H 0.0115 0.7894 0.3608 0.045 Uiso 1 1 calc R . .
H47C H 0.1173 0.8589 0.4053 0.045 Uiso 1 1 calc R . .
C48 C 0.3152(2) 0.2296(2) 0.2368(2) 0.0390(7) Uani 1 1 d . . .
C49 C 0.3180(3) 0.1163(2) 0.2261(2) 0.0440(7) Uani 1 1 d . . .
H49A H 0.3439 0.1088 0.2891 0.066 Uiso 1 1 calc R . .
H49B H 0.3623 0.0865 0.1862 0.066 Uiso 1 1 calc R . .
H49C H 0.2497 0.0811 0.1962 0.066 Uiso 1 1 calc R . .
C1S C -0.2935(2) 0.24208(18) -0.26420(18) 0.0258(5) Uani 1 1 d . . .
H1SA H -0.2619 0.2625 -0.3078 0.031 Uiso 1 1 d R . .
H1SB H -0.3676 0.2328 -0.2922 0.031 Uiso 1 1 d R . .
Cl1 Cl -0.26200(5) 0.34058(5) -0.15058(4) 0.03043(14) Uani 1 1 d . . .
Cl2 Cl -0.24727(17) 0.1241(3) -0.2519(3) 0.0468(5) Uani 0.80 1 d P . .
Cl2' Cl -0.2810(9) 0.1162(12) -0.2594(12) 0.072(3) Uani 0.20 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9702(15) . ?
Zn1 O1 2.0194(14) . ?
Zn1 N8 2.0455(18) . ?
Zn1 N7 2.0714(18) . ?
Zn1 O2 2.1855(15) . ?
Zn2 O5 1.9617(18) . ?
Zn2 O2 2.0140(15) . ?
Zn2 O1 2.0365(14) . ?
Zn2 N4 2.0878(18) . ?
Zn2 N1 2.1520(17) . ?
O1 C1 1.315(2) . ?
O2 C17 1.308(3) . ?
O3 C46 1.293(3) . ?
O4 C46 1.224(3) . ?
O5 C48 1.244(3) . ?
O6 O6' 1.090(14) . ?
O6 C48 1.265(5) . ?
O6' C48 1.316(10) . ?
N1 N2 1.346(2) . ?
N1 C18 1.356(3) . ?
N2 N3 1.326(2) . ?
N2 C2 1.434(3) . ?
N3 C23 1.349(3) . ?
N4 N5 1.336(2) . ?
N4 C40 1.358(3) . ?
N5 N6 1.327(2) . ?
N5 C16 1.433(3) . ?
N6 C45 1.355(3) . ?
N7 C7 1.279(3) . ?
N7 C8 1.476(3) . ?
N8 C11 1.277(3) . ?
N8 C10 1.479(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.421(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.390(3) . ?
C3 H3B 0.9300 . ?
C4 C5 1.393(3) . ?
C4 C24 1.529(3) . ?
C5 C6 1.400(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.457(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.525(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.518(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.455(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.400(3) . ?
C12 C17 1.424(3) . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(3) . ?
C14 C32 1.549(3) . ?
C15 C16 1.401(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.420(3) . ?
C18 C23 1.410(3) . ?
C18 C19 1.414(3) . ?
C19 C20 1.376(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.420(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.363(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.416(3) . ?
C22 H22A 0.9300 . ?
C24 C26 1.538(3) . ?
C24 C25 1.546(3) . ?
C24 C27 1.551(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.552(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.525(3) . ?
C28 C30 1.531(4) . ?
C28 C31 1.532(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.521(3) . ?
C32 C35 1.541(3) . ?
C32 C33 1.575(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.555(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.507(4) . ?
C36 C39 1.531(3) . ?
C36 C38 1.543(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C45 1.396(3) . ?
C40 C41 1.407(3) . ?
C41 C42 1.368(3) . ?
C41 H41A 0.9300 . ?
C42 C43 1.420(3) . ?
C42 H42A 0.9300 . ?
C43 C44 1.358(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.410(3) . ?
C44 H44A 0.9300 . ?
C46 C47 1.509(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.500(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C1S Cl2' 1.745(15) . ?
C1S Cl1 1.755(2) . ?
C1S Cl2 1.775(4) . ?
C1S H1SA 0.9699 . ?
C1S H1SB 0.9701 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 98.96(6) . . ?
O3 Zn1 N8 103.15(7) . . ?
O1 Zn1 N8 152.28(7) . . ?
O3 Zn1 N7 113.51(7) . . ?
O1 Zn1 N7 88.29(6) . . ?
N8 Zn1 N7 97.89(7) . . ?
O3 Zn1 O2 105.14(6) . . ?
O1 Zn1 O2 74.31(6) . . ?
N8 Zn1 O2 83.86(6) . . ?
N7 Zn1 O2 139.63(7) . . ?
O5 Zn2 O2 134.52(7) . . ?
O5 Zn2 O1 102.74(7) . . ?
O2 Zn2 O1 77.78(6) . . ?
O5 Zn2 N4 99.25(8) . . ?
O2 Zn2 N4 86.11(6) . . ?
O1 Zn2 N4 157.98(7) . . ?
O5 Zn2 N1 93.06(7) . . ?
O2 Zn2 N1 131.25(7) . . ?
O1 Zn2 N1 82.34(6) . . ?
N4 Zn2 N1 97.59(7) . . ?
C1 O1 Zn1 130.23(13) . . ?
C1 O1 Zn2 117.34(12) . . ?
Zn1 O1 Zn2 105.61(6) . . ?
C17 O2 Zn2 131.89(13) . . ?
C17 O2 Zn1 127.38(13) . . ?
Zn2 O2 Zn1 100.51(6) . . ?
C46 O3 Zn1 119.72(14) . . ?
C48 O5 Zn2 110.49(17) . . ?
O6' O6 C48 67.5(6) . . ?
O6 O6' C48 62.6(7) . . ?
N2 N1 C18 103.36(16) . . ?
N2 N1 Zn2 118.91(12) . . ?
C18 N1 Zn2 137.61(14) . . ?
N3 N2 N1 116.00(16) . . ?
N3 N2 C2 118.97(16) . . ?
N1 N2 C2 125.00(16) . . ?
N2 N3 C23 103.73(16) . . ?
N5 N4 C40 104.13(17) . . ?
N5 N4 Zn2 128.59(14) . . ?
C40 N4 Zn2 126.49(15) . . ?
N6 N5 N4 115.36(17) . . ?
N6 N5 C16 119.37(17) . . ?
N4 N5 C16 124.86(17) . . ?
N5 N6 C45 103.80(17) . . ?
C7 N7 C8 116.17(18) . . ?
C7 N7 Zn1 125.61(14) . . ?
C8 N7 Zn1 118.05(14) . . ?
C11 N8 C10 116.09(18) . . ?
C11 N8 Zn1 125.90(15) . . ?
C10 N8 Zn1 116.98(14) . . ?
O1 C1 C2 121.47(18) . . ?
O1 C1 C6 122.52(18) . . ?
C2 C1 C6 116.01(18) . . ?
C3 C2 C1 122.59(18) . . ?
C3 C2 N2 116.61(17) . . ?
C1 C2 N2 120.73(18) . . ?
C2 C3 C4 121.38(19) . . ?
C2 C3 H3B 119.3 . . ?
C4 C3 H3B 119.3 . . ?
C3 C4 C5 116.90(19) . . ?
C3 C4 C24 122.23(18) . . ?
C5 C4 C24 120.87(18) . . ?
C4 C5 C6 122.83(19) . . ?
C4 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C5 C6 C1 120.20(19) . . ?
C5 C6 C7 116.29(18) . . ?
C1 C6 C7 123.51(19) . . ?
N7 C7 C6 127.79(19) . . ?
N7 C7 H7A 116.1 . . ?
C6 C7 H7A 116.1 . . ?
N7 C8 C9 112.35(17) . . ?
N7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 114.38(19) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N8 C10 C9 112.28(18) . . ?
N8 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N8 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N8 C11 C12 128.14(19) . . ?
N8 C11 H11A 115.9 . . ?
C12 C11 H11A 115.9 . . ?
C13 C12 C17 121.21(19) . . ?
C13 C12 C11 115.58(19) . . ?
C17 C12 C11 122.94(19) . . ?
C14 C13 C12 122.93(19) . . ?
C14 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
C15 C14 C13 116.12(19) . . ?
C15 C14 C32 123.1(2) . . ?
C13 C14 C32 120.35(19) . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C15 C16 C17 122.07(19) . . ?
C15 C16 N5 115.72(18) . . ?
C17 C16 N5 121.92(18) . . ?
O2 C17 C16 124.86(18) . . ?
O2 C17 C12 120.59(19) . . ?
C16 C17 C12 114.55(18) . . ?
N1 C18 C23 108.04(18) . . ?
N1 C18 C19 131.25(19) . . ?
C23 C18 C19 120.71(19) . . ?
C20 C19 C18 116.7(2) . . ?
C20 C19 H19A 121.7 . . ?
C18 C19 H19A 121.7 . . ?
C19 C20 C21 122.2(2) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 122.0(2) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C21 C22 C23 116.68(19) . . ?
C21 C22 H22A 121.7 . . ?
C23 C22 H22A 121.7 . . ?
N3 C23 C18 108.87(18) . . ?
N3 C23 C22 129.41(19) . . ?
C18 C23 C22 121.71(19) . . ?
C4 C24 C26 112.04(18) . . ?
C4 C24 C25 107.75(18) . . ?
C26 C24 C25 106.34(19) . . ?
C4 C24 C27 112.15(18) . . ?
C26 C24 C27 112.36(18) . . ?
C25 C24 C27 105.71(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 C28 124.50(18) . . ?
C24 C27 H27A 106.2 . . ?
C28 C27 H27A 106.2 . . ?
C24 C27 H27B 106.2 . . ?
C28 C27 H27B 106.2 . . ?
H27A C27 H27B 106.4 . . ?
C29 C28 C30 108.1(2) . . ?
C29 C28 C31 109.1(2) . . ?
C30 C28 C31 107.1(2) . . ?
C29 C28 C27 113.01(19) . . ?
C30 C28 C27 106.07(19) . . ?
C31 C28 C27 113.1(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C35 114.1(2) . . ?
C34 C32 C14 111.34(19) . . ?
C35 C32 C14 114.5(2) . . ?
C34 C32 C33 104.8(2) . . ?
C35 C32 C33 104.3(2) . . ?
C14 C32 C33 106.73(19) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 122.4(2) . . ?
C32 C35 H35A 106.7 . . ?
C36 C35 H35A 106.7 . . ?
C32 C35 H35B 106.7 . . ?
C36 C35 H35B 106.7 . . ?
H35A C35 H35B 106.6 . . ?
C37 C36 C39 108.2(2) . . ?
C37 C36 C38 110.6(2) . . ?
C39 C36 C38 108.6(2) . . ?
C37 C36 C35 113.4(2) . . ?
C39 C36 C35 105.8(2) . . ?
C38 C36 C35 110.0(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C45 107.75(19) . . ?
N4 C40 C41 130.6(2) . . ?
C45 C40 C41 121.6(2) . . ?
C42 C41 C40 116.3(2) . . ?
C42 C41 H41A 121.9 . . ?
C40 C41 H41A 121.9 . . ?
C41 C42 C43 122.2(2) . . ?
C41 C42 H42A 118.9 . . ?
C43 C42 H42A 118.9 . . ?
C44 C43 C42 121.8(2) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C45 116.9(2) . . ?
C43 C44 H44A 121.6 . . ?
C45 C44 H44A 121.6 . . ?
N6 C45 C40 108.95(19) . . ?
N6 C45 C44 129.8(2) . . ?
C40 C45 C44 121.2(2) . . ?
O4 C46 O3 124.6(2) . . ?
O4 C46 C47 120.8(2) . . ?
O3 C46 C47 114.5(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 O6 120.8(3) . . ?
O5 C48 O6' 111.6(5) . . ?
O6 C48 O6' 49.9(6) . . ?
O5 C48 C49 118.5(2) . . ?
O6 C48 C49 118.9(3) . . ?
O6' C48 C49 117.1(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Cl2' C1S Cl1 115.0(5) . . ?
Cl2' C1S Cl2 14.4(4) . . ?
Cl1 C1S Cl2 110.45(19) . . ?
Cl2' C1S H1SA 117.2 . . ?
Cl1 C1S H1SA 109.4 . . ?
Cl2 C1S H1SA 108.6 . . ?
Cl2' C1S H1SB 96.6 . . ?
Cl1 C1S H1SB 109.4 . . ?
Cl2 C1S H1SB 110.8 . . ?
H1SA C1S H1SB 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O1 C1 -97.10(17) . . . . ?
N8 Zn1 O1 C1 120.23(19) . . . . ?
N7 Zn1 O1 C1 16.44(17) . . . . ?
O2 Zn1 O1 C1 159.58(18) . . . . ?
O3 Zn1 O1 Zn2 113.48(7) . . . . ?
N8 Zn1 O1 Zn2 -29.20(18) . . . . ?
N7 Zn1 O1 Zn2 -132.99(8) . . . . ?
O2 Zn1 O1 Zn2 10.15(6) . . . . ?
O5 Zn2 O1 C1 -31.58(15) . . . . ?
O2 Zn2 O1 C1 -164.94(15) . . . . ?
N4 Zn2 O1 C1 151.16(18) . . . . ?
N1 Zn2 O1 C1 59.84(14) . . . . ?
O5 Zn2 O1 Zn1 122.50(7) . . . . ?
O2 Zn2 O1 Zn1 -10.86(7) . . . . ?
N4 Zn2 O1 Zn1 -54.76(19) . . . . ?
N1 Zn2 O1 Zn1 -146.08(8) . . . . ?
O5 Zn2 O2 C17 99.2(2) . . . . ?
O1 Zn2 O2 C17 -164.9(2) . . . . ?
N4 Zn2 O2 C17 0.02(19) . . . . ?
N1 Zn2 O2 C17 -96.67(19) . . . . ?
O5 Zn2 O2 Zn1 -86.12(10) . . . . ?
O1 Zn2 O2 Zn1 9.82(6) . . . . ?
N4 Zn2 O2 Zn1 174.72(8) . . . . ?
N1 Zn2 O2 Zn1 78.03(9) . . . . ?
O3 Zn1 O2 C17 69.72(18) . . . . ?
O1 Zn1 O2 C17 164.98(18) . . . . ?
N8 Zn1 O2 C17 -32.28(17) . . . . ?
N7 Zn1 O2 C17 -127.25(17) . . . . ?
O3 Zn1 O2 Zn2 -105.31(7) . . . . ?
O1 Zn1 O2 Zn2 -10.06(6) . . . . ?
N8 Zn1 O2 Zn2 152.68(8) . . . . ?
N7 Zn1 O2 Zn2 57.72(11) . . . . ?
O1 Zn1 O3 C46 126.01(16) . . . . ?
N8 Zn1 O3 C46 -70.82(17) . . . . ?
N7 Zn1 O3 C46 33.97(18) . . . . ?
O2 Zn1 O3 C46 -157.92(15) . . . . ?
O2 Zn2 O5 C48 -1.7(2) . . . . ?
O1 Zn2 O5 C48 -87.0(2) . . . . ?
N4 Zn2 O5 C48 91.9(2) . . . . ?
N1 Zn2 O5 C48 -169.8(2) . . . . ?
O5 Zn2 N1 N2 66.44(15) . . . . ?
O2 Zn2 N1 N2 -102.31(15) . . . . ?
O1 Zn2 N1 N2 -36.01(14) . . . . ?
N4 Zn2 N1 N2 166.21(14) . . . . ?
O5 Zn2 N1 C18 -108.7(2) . . . . ?
O2 Zn2 N1 C18 82.5(2) . . . . ?
O1 Zn2 N1 C18 148.8(2) . . . . ?
N4 Zn2 N1 C18 -8.9(2) . . . . ?
C18 N1 N2 N3 0.0(2) . . . . ?
Zn2 N1 N2 N3 -176.69(13) . . . . ?
C18 N1 N2 C2 178.06(18) . . . . ?
Zn2 N1 N2 C2 1.4(2) . . . . ?
N1 N2 N3 C23 0.1(2) . . . . ?
C2 N2 N3 C23 -178.14(17) . . . . ?
O5 Zn2 N4 N5 -138.35(18) . . . . ?
O2 Zn2 N4 N5 -3.85(18) . . . . ?
O1 Zn2 N4 N5 38.9(3) . . . . ?
N1 Zn2 N4 N5 127.27(18) . . . . ?
O5 Zn2 N4 C40 29.8(2) . . . . ?
O2 Zn2 N4 C40 164.29(19) . . . . ?
O1 Zn2 N4 C40 -152.93(17) . . . . ?
N1 Zn2 N4 C40 -64.59(19) . . . . ?
C40 N4 N5 N6 0.4(2) . . . . ?
Zn2 N4 N5 N6 170.59(15) . . . . ?
C40 N4 N5 C16 -172.13(19) . . . . ?
Zn2 N4 N5 C16 -1.9(3) . . . . ?
N4 N5 N6 C45 0.3(2) . . . . ?
C16 N5 N6 C45 173.23(19) . . . . ?
O3 Zn1 N7 C7 89.72(18) . . . . ?
O1 Zn1 N7 C7 -9.31(18) . . . . ?
N8 Zn1 N7 C7 -162.18(18) . . . . ?
O2 Zn1 N7 C7 -72.4(2) . . . . ?
O3 Zn1 N7 C8 -85.41(15) . . . . ?
O1 Zn1 N7 C8 175.56(15) . . . . ?
N8 Zn1 N7 C8 22.69(16) . . . . ?
O2 Zn1 N7 C8 112.48(15) . . . . ?
O3 Zn1 N8 C11 -75.96(19) . . . . ?
O1 Zn1 N8 C11 66.1(3) . . . . ?
N7 Zn1 N8 C11 167.56(18) . . . . ?
O2 Zn1 N8 C11 28.21(18) . . . . ?
O3 Zn1 N8 C10 91.95(16) . . . . ?
O1 Zn1 N8 C10 -126.00(17) . . . . ?
N7 Zn1 N8 C10 -24.54(16) . . . . ?
O2 Zn1 N8 C10 -163.89(16) . . . . ?
Zn1 O1 C1 C2 164.03(14) . . . . ?
Zn2 O1 C1 C2 -49.4(2) . . . . ?
Zn1 O1 C1 C6 -15.5(3) . . . . ?
Zn2 O1 C1 C6 131.05(17) . . . . ?
O1 C1 C2 C3 178.23(19) . . . . ?
C6 C1 C2 C3 -2.2(3) . . . . ?
O1 C1 C2 N2 -4.9(3) . . . . ?
C6 C1 C2 N2 174.62(18) . . . . ?
N3 N2 C2 C3 25.7(3) . . . . ?
N1 N2 C2 C3 -152.34(19) . . . . ?
N3 N2 C2 C1 -151.30(19) . . . . ?
N1 N2 C2 C1 30.6(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
N2 C2 C3 C4 -177.19(18) . . . . ?
C2 C3 C4 C5 2.4(3) . . . . ?
C2 C3 C4 C24 -177.31(19) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C24 C4 C5 C6 177.61(19) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 179.31(19) . . . . ?
O1 C1 C6 C5 -177.97(19) . . . . ?
C2 C1 C6 C5 2.5(3) . . . . ?
O1 C1 C6 C7 2.4(3) . . . . ?
C2 C1 C6 C7 -177.18(19) . . . . ?
C8 N7 C7 C6 177.3(2) . . . . ?
Zn1 N7 C7 C6 2.0(3) . . . . ?
C5 C6 C7 N7 -175.3(2) . . . . ?
C1 C6 C7 N7 4.4(3) . . . . ?
C7 N7 C8 C9 139.1(2) . . . . ?
Zn1 N7 C8 C9 -45.4(2) . . . . ?
N7 C8 C9 C10 73.0(2) . . . . ?
C11 N8 C10 C9 -141.0(2) . . . . ?
Zn1 N8 C10 C9 49.9(2) . . . . ?
C8 C9 C10 N8 -75.9(2) . . . . ?
C10 N8 C11 C12 -179.9(2) . . . . ?
Zn1 N8 C11 C12 -11.9(3) . . . . ?
N8 C11 C12 C13 167.9(2) . . . . ?
N8 C11 C12 C17 -17.9(4) . . . . ?
C17 C12 C13 C14 0.7(3) . . . . ?
C11 C12 C13 C14 175.0(2) . . . . ?
C12 C13 C14 C15 -6.7(3) . . . . ?
C12 C13 C14 C32 -179.4(2) . . . . ?
C13 C14 C15 C16 3.4(3) . . . . ?
C32 C14 C15 C16 176.0(2) . . . . ?
C14 C15 C16 C17 5.9(3) . . . . ?
C14 C15 C16 N5 -167.98(19) . . . . ?
N6 N5 C16 C15 14.7(3) . . . . ?
N4 N5 C16 C15 -173.04(19) . . . . ?
N6 N5 C16 C17 -159.2(2) . . . . ?
N4 N5 C16 C17 13.0(3) . . . . ?
Zn2 O2 C17 C16 9.9(3) . . . . ?
Zn1 O2 C17 C16 -163.49(15) . . . . ?
Zn2 O2 C17 C12 -169.32(15) . . . . ?
Zn1 O2 C17 C12 17.2(3) . . . . ?
C15 C16 C17 O2 169.3(2) . . . . ?
N5 C16 C17 O2 -17.2(3) . . . . ?
C15 C16 C17 C12 -11.4(3) . . . . ?
N5 C16 C17 C12 162.11(19) . . . . ?
C13 C12 C17 O2 -172.5(2) . . . . ?
C11 C12 C17 O2 13.6(3) . . . . ?
C13 C12 C17 C16 8.2(3) . . . . ?
C11 C12 C17 C16 -165.7(2) . . . . ?
N2 N1 C18 C23 0.0(2) . . . . ?
Zn2 N1 C18 C23 175.62(15) . . . . ?
N2 N1 C18 C19 179.7(2) . . . . ?
Zn2 N1 C18 C19 -4.6(4) . . . . ?
N1 C18 C19 C20 -179.6(2) . . . . ?
C23 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
N2 N3 C23 C18 -0.1(2) . . . . ?
N2 N3 C23 C22 -179.6(2) . . . . ?
N1 C18 C23 N3 0.1(2) . . . . ?
C19 C18 C23 N3 -179.72(19) . . . . ?
N1 C18 C23 C22 179.60(19) . . . . ?
C19 C18 C23 C22 -0.2(3) . . . . ?
C21 C22 C23 N3 179.5(2) . . . . ?
C21 C22 C23 C18 0.1(3) . . . . ?
C3 C4 C24 C26 -3.4(3) . . . . ?
C5 C4 C24 C26 176.9(2) . . . . ?
C3 C4 C24 C25 -120.1(2) . . . . ?
C5 C4 C24 C25 60.2(3) . . . . ?
C3 C4 C24 C27 124.0(2) . . . . ?
C5 C4 C24 C27 -55.7(3) . . . . ?
C4 C24 C27 C28 -60.3(3) . . . . ?
C26 C24 C27 C28 67.0(3) . . . . ?
C25 C24 C27 C28 -177.4(2) . . . . ?
C24 C27 C28 C29 62.7(3) . . . . ?
C24 C27 C28 C30 -179.0(2) . . . . ?
C24 C27 C28 C31 -61.8(3) . . . . ?
C15 C14 C32 C34 -4.9(3) . . . . ?
C13 C14 C32 C34 167.3(2) . . . . ?
C15 C14 C32 C35 126.4(2) . . . . ?
C13 C14 C32 C35 -61.4(3) . . . . ?
C15 C14 C32 C33 -118.7(2) . . . . ?
C13 C14 C32 C33 53.5(3) . . . . ?
C34 C32 C35 C36 51.8(3) . . . . ?
C14 C32 C35 C36 -78.2(3) . . . . ?
C33 C32 C35 C36 165.6(2) . . . . ?
C32 C35 C36 C37 -74.1(3) . . . . ?
C32 C35 C36 C39 167.5(2) . . . . ?
C32 C35 C36 C38 50.4(3) . . . . ?
N5 N4 C40 C45 -0.9(2) . . . . ?
Zn2 N4 C40 C45 -171.34(15) . . . . ?
N5 N4 C40 C41 178.8(3) . . . . ?
Zn2 N4 C40 C41 8.3(4) . . . . ?
N4 C40 C41 C42 -179.0(2) . . . . ?
C45 C40 C41 C42 0.6(4) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
N5 N6 C45 C40 -0.8(2) . . . . ?
N5 N6 C45 C44 -178.2(2) . . . . ?
N4 C40 C45 N6 1.1(3) . . . . ?
C41 C40 C45 N6 -178.6(2) . . . . ?
N4 C40 C45 C44 178.8(2) . . . . ?
C41 C40 C45 C44 -0.9(4) . . . . ?
C43 C44 C45 N6 177.8(2) . . . . ?
C43 C44 C45 C40 0.7(4) . . . . ?
Zn1 O3 C46 O4 3.9(3) . . . . ?
Zn1 O3 C46 C47 -175.20(16) . . . . ?
Zn2 O5 C48 O6 16.6(5) . . . . ?
Zn2 O5 C48 O6' -38.7(8) . . . . ?
Zn2 O5 C48 C49 -179.1(2) . . . . ?
O6' O6 C48 O5 -93.3(7) . . . . ?
O6' O6 C48 C49 102.4(7) . . . . ?
O6 O6' C48 O5 112.7(5) . . . . ?
O6 O6' C48 C49 -106.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 994797'
